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2-甲基-3-(1H-吡唑-3-基)咪唑并[1,2-a]嘧啶

2-Methyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyrimidine.

作者信息

Gao Guo-Rui, Duan Wen-Hu

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o1977. doi: 10.1107/S1600536812024166. Epub 2012 Jun 2.

DOI:10.1107/S1600536812024166
PMID:22807811
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3393254/
Abstract

In the title compound, C(10)H(9)N(5), the fused 2-methyl-imidazo[1,2-a]pyrimidine ring system is approximately planar [dihedral angle of 1.14 (9)° between the two fused rings] and the 1H-pyrazole ring is rotated by 28.16 (11)° out of that plane. In the crystal, the mol-ecules are linked into linear chains along the [100] direction by classical inter-molecular N-H⋯N hydrogen bonds.

摘要

在标题化合物C(10)H(9)N(5)中，稠合的2-甲基咪唑并[1,2-a]嘧啶环系近似平面（两个稠合环之间的二面角为1.14 (9)°），且1H-吡唑环相对于该平面旋转了28.16 (11)°。在晶体中，分子通过经典的分子间N-H⋯N氢键沿[100]方向连接成线性链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db90/3393254/967b7d76a57d/e-68-o1977-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db90/3393254/792b864dfda8/e-68-o1977-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db90/3393254/967b7d76a57d/e-68-o1977-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db90/3393254/792b864dfda8/e-68-o1977-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db90/3393254/967b7d76a57d/e-68-o1977-fig2.jpg

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本文引用的文献

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Discovery of new aminopyrimidine-based phosphoinositide 3-kinase beta (PI3Kβ) inhibitors with selectivity over PI3Kα.发现新型氨基嘧啶类磷酸肌醇 3-激酶β（PI3Kβ）抑制剂，对 PI3Kα 具有选择性。
Bioorg Med Chem Lett. 2011 Dec 1;21(23):6977-81. doi: 10.1016/j.bmcl.2011.09.118. Epub 2011 Oct 8.
2
Systematic structure modifications of imidazo[1,2-a]pyrimidine to reduce metabolism mediated by aldehyde oxidase (AO).系统地对咪唑并[1,2-a]嘧啶进行结构修饰以降低醛氧化酶（AO）介导的代谢。
J Med Chem. 2011 Nov 10;54(21):7705-12. doi: 10.1021/jm2010942. Epub 2011 Oct 10.
3
Ethyl 4-(4-nitro-phen-yl)-2-(trifluoro-meth-yl)pyrimido[1,2-a]benzimidazole-3-carboxyl-ate.
4-（4-硝基苯基）-2-（三氟甲基）嘧啶并[1,2-a]苯并咪唑-3-羧酸乙酯
Acta Crystallogr Sect E Struct Rep Online. 2008 Nov 29;64(Pt 12):o2469. doi: 10.1107/S160053680803941X.
4
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.