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4-氨基-6-(哌啶-1-基)嘧啶-5-甲腈

4-Amino-6-(piperidin-1-yl)pyrimidine-5-carbo-nitrile.

作者信息

Bhat Radhika, Shraddha K N, Begum Noor Shahina

机构信息

Department of studies in Chemistry, Bangalore University, Jnana Bharathi Campus, Bangalore-560 056, Karnataka, India.

出版信息

IUCrdata. 2020 Mar 17;5(Pt 3):x200385. doi: 10.1107/S2414314620003855. eCollection 2020 Mar.

DOI:10.1107/S2414314620003855
PMID:36339485
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9462203/
Abstract

In the title compound, CHN, the piperidine ring adopts a chair conformation with the exocyclic N-C bond in an axial orientation, and the dihedral angle between the mean planes of piperidine and pyrimidine rings is 49.57 (11)°. A short intra-molecular C-H⋯N contact generates an (7) ring. In the crystal, N-H⋯N hydrogen bonds link the mol-ecules into (100) sheets and a weak aromatic π-π stacking inter-action is observed [centroid-centroid separation = 3.5559 (11) Å] between inversion-related pyrimidine rings.

摘要

在标题化合物CHN中，哌啶环呈椅式构象，环外N-C键处于轴向，哌啶环与嘧啶环平均平面之间的二面角为49.57 (11)°。分子内短的C-H⋯N接触形成一个（7）环。在晶体中，N-H⋯N氢键将分子连接成（100）层，并且在反演相关的嘧啶环之间观察到弱的芳香π-π堆积相互作用[质心-质心间距 = 3.5559 (11) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c0b8/9462203/82a598e3205d/x-05-x200385-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c0b8/9462203/a93a8a4fcb06/x-05-x200385-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c0b8/9462203/1b8fe58b26aa/x-05-x200385-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c0b8/9462203/82a598e3205d/x-05-x200385-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c0b8/9462203/a93a8a4fcb06/x-05-x200385-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c0b8/9462203/1b8fe58b26aa/x-05-x200385-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c0b8/9462203/82a598e3205d/x-05-x200385-fig3.jpg

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本文引用的文献

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Synthesis and evaluation of novel fused pyrimidine derivatives as GPR119 agonists.新型嘧啶并[2,3-d]嘧啶衍生物的合成与评价及其作为 GPR119 激动剂的活性。
Bioorg Chem. 2019 May;86:103-111. doi: 10.1016/j.bioorg.2019.01.032. Epub 2019 Jan 22.
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Bioorg Chem. 2018 Aug;78:393-405. doi: 10.1016/j.bioorg.2018.04.005. Epub 2018 Apr 13.
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A short history of SHELX.
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