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7-苄基-3-(4-氟苯基)-2-丙基氨基-5,6,7,8-四氢吡啶并[4',3':4,5]噻吩并[2,3-d]嘧啶-4(3H)-酮

7-Benzyl-3-(4-fluoro-phen-yl)-2-propyl-amino-5,6,7,8-tetra-hydro-pyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one.

作者信息

Hu Hai-Jun, Chen Hong

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o1097. doi: 10.1107/S1600536812010318. Epub 2012 Mar 17.

DOI:10.1107/S1600536812010318
PMID:22589958
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3344049/
Abstract

In the title compound, C(25)H(25)FN(4)OS, the thienopyrimidine fused-ring system is close to planar (r.m.s. deviation = 0.0089 Å), with a maximum deviation of 0.0261 (17) Å for the N atom adjacent to the benzene ring. This thienopyrimidine fused-ring system forms dihedral angles of 64.73 (3) and 81.56 (5)° with the adjacent benzyl and fluoro-phenyl rings, respectively. Inter-molecular N-H⋯F and C-H⋯F hydrogen bonding, as well as C-F⋯π inter-actions [F⋯centroid = 3.449 (3) Å; C-F⋯centroid = 91.87 (15)°], help to stabilize the crystal structure.

摘要

在标题化合物C₂₅H₂₅FN₄OS中，噻吩并嘧啶稠环体系接近平面（均方根偏差 = 0.0089 Å），与苯环相邻的N原子的最大偏差为0.0261(17) Å。该噻吩并嘧啶稠环体系与相邻的苄基环和氟苯环分别形成64.73(3)°和81.56(5)°的二面角。分子间的N-H⋯F和C-H⋯F氢键以及C-F⋯π相互作用[F⋯质心 = 3.449(3) Å；C-F⋯质心 = 91.87(15)°]有助于稳定晶体结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f2b/3344049/4269b6a3e681/e-68-o1097-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f2b/3344049/55a459db7a48/e-68-o1097-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f2b/3344049/4269b6a3e681/e-68-o1097-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f2b/3344049/55a459db7a48/e-68-o1097-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f2b/3344049/4269b6a3e681/e-68-o1097-fig2.jpg

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本文引用的文献

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