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3-烯丙基-6-溴-1H-咪唑并[4,5-b]吡啶-2(3H)-酮

3-Allyl-6-bromo-1H-imidazo[4,5-b]pyridin-2(3H)-one.

作者信息

Dahmani Siham, Kandri Rodi Youssef, Luis Santiago V, Bolte Michael, El Ammari Lahcen

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):o1998. doi: 10.1107/S1600536811025037. Epub 2011 Jul 9.

DOI:10.1107/S1600536811025037
PMID:22091032
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3213453/
Abstract

In the mol-ecule of the title compound, C(9)H(8)BrN(3)O, the fused-ring system is almost planar, the largest deviation from the mean plane being 0.008 (3) Å. The plane through the atoms forming the allyl group is roughly perpendicular to the imidazo[4,5-b]pyridin-2-one system, as indicated by the dihedral angle between them of 70.28 (11)°. In the crystal, each mol-ecule is linked to its symmetry equivalent about the center of inversion by a pair of strong N-H⋯O hydrogen bond, forming inversion dimers.

摘要

在标题化合物C₉H₈BrN₃O的分子中，稠环体系几乎是平面的，与平均平面的最大偏差为0.008 (3) Å。形成烯丙基的原子所在平面与咪唑并[4,5-b]吡啶-2-酮体系大致垂直，它们之间的二面角为70.28 (11)°。在晶体中，每个分子通过一对强的N-H⋯O氢键与其关于反演中心的对称等效体相连，形成反演二聚体。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ba2b/3213453/68acbb0c66e4/e-67-o1998-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ba2b/3213453/ddfa1c6198b5/e-67-o1998-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ba2b/3213453/68acbb0c66e4/e-67-o1998-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ba2b/3213453/ddfa1c6198b5/e-67-o1998-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ba2b/3213453/68acbb0c66e4/e-67-o1998-fig2.jpg

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本文引用的文献

1
Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.咪唑并[4,5-b]吡啶衍生物作为 Aurora 激酶抑制剂的研究：为鉴定一种可口服的临床前候选药物而进行的先导优化研究。
J Med Chem. 2010 Jul 22;53(14):5213-28. doi: 10.1021/jm100262j.
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A short history of SHELX.SHELX简史。
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.
3
Hit generation and exploration: imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases.
命中生成与探索：咪唑并[4,5-b]吡啶衍生物作为极光激酶抑制剂
Bioorg Med Chem Lett. 2007 Dec 1;17(23):6567-71. doi: 10.1016/j.bmcl.2007.09.076. Epub 2007 Oct 22.
4
Discovery of heterobicyclic templates for novel metabotropic glutamate receptor subtype 5 antagonists.新型代谢型谷氨酸受体5拮抗剂的杂双环模板的发现。
Bioorg Med Chem Lett. 2007 Jun 1;17(11):2987-91. doi: 10.1016/j.bmcl.2007.03.066. Epub 2007 Mar 24.
5
Further studies on imidazo[4,5-b]pyridine AT1 angiotensin II receptor antagonists. Effects of the transformation of the 4-phenylquinoline backbone into 4-phenylisoquinolinone or 1-phenylindene scaffolds.咪唑并[4,5-b]吡啶AT1血管紧张素II受体拮抗剂的进一步研究。将4-苯基喹啉主链转化为4-苯基异喹啉酮或1-苯基茚支架的效果。
J Med Chem. 2006 Nov 2;49(22):6451-64. doi: 10.1021/jm0603163.