4,5-diphenyl-2-(methylamino)pyrimidine | 475086-67-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4,5-diphenyl-2-(methylamino)pyrimidine
• 英文别名: N-methyl-4,5-diphenylpyrimidin-2-amine
• CAS: 475086-67-0
• 化学式: C₁₇H₁₅N₃
• 分子量: 261.326
• InChiKey: VOKHPIAEHRTKJG-UHFFFAOYSA-N

物化性质

• 沸点：
  427.6±53.0 °C(Predicted)
• 密度：
  1.156±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  37.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4,5-diphenyl-2-(methylamino)pyrimidine 、 tert-butyl (4-bromobutoxy)acetate 生成 2-{4-[N-(4,5-diphenylpyrimidin-2-yl)-N-methylamino]butyloxy}acetic acid tert-butyl ester
  参考文献：
  名称：

  Heterocyclic compound derivatives and medicines

  摘要：

  本发明提供了一种作为PGI2受体激动剂有用的化合物和制药组合物。本发明涉及一种制药组合物，其包含以下式[1]所表示的化合物（其中，R1和R2相同或不同，每个代表可选取代的芳基，Y代表N或CH，Z代表N或CH，A代表NH，NR5，O，S或乙烯，R5代表烷基，D代表烷基或烯基，E代表苯基或单键，G代表O，S或CH2，R3和R4相同或不同，每个代表氢或烷基，Q代表羧基，烷氧基羰基，四唑基，氨基甲酰基或N-(烷基磺酰)甲酰基），或其药学上可接受的盐作为活性成分。

  公开号：

  US07205302B2
• 作为产物：
  描述：

  (Z)-3-Dimethylamino-1,2-diphenyl-propenone 、 1-甲基胍盐酸盐 在 potassium carbonate 作用下， 以 xylene 为溶剂， 生成 4,5-diphenyl-2-(methylamino)pyrimidine
  参考文献：
  名称：

  Structure–activity relationship study on the 6-membered heteroaromatic ring system of diphenylpyrazine-type prostacyclin receptor agonists

  摘要：

  A series of prostacyclin receptor agonists was prepared by modifying the central heteroaromatic ring of lead compound 2, and a docking study was performed to investigate their structure-activity relationships by using a homology-modeled structure of the prostacyclin receptor. Compound 2 and its derivatives could be docked to the prostacyclin receptor in two ways depending on the position of the nitrogen atom within the heteroaromatic ring. Furthermore, hydrogen bonding between the nitrogen atom in the heteroaromatic ring and the hydroxyl group of Ser20 or Tyr75 of the receptor appears to be important for the potent expression of biological activity. (c) 2007 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2007.09.066

文献信息

• Heterocyclic compound derivatives and medicines
  申请人：——

  公开号：US20040102436A1

  公开（公告）日：2004-05-27

  The present invention provides a compound which is useful as a PGI 2 receptor agonist, and a pharmaceutical composition. The present invention is directed to a pharmaceutical composition comprising a compound represented by the following formula [1]: 1 (R 1 and R 2 are the same or different and each represents optionally substituted aryl, Y represents N or CH, Z represents N or CH, A represents NH, NR 5 , O, S, or ethylene, R 5 represents alkyl, D represents alkylene or alkenylene, E represents phenylene or single bond, G represents O, S, or CH 2 , R 3 and R 4 are the same or different and each represents hydrogen or alkyl, Q represents carboxy, alkoxycarbonyl, tetrazolyl, carbamoyl, or N-(alkylsulfonyl)carbamoyl), or a pharmaceutically acceptable salt thereof as an active ingredient.

  本发明提供了一种作为PGI2受体激动剂有用的化合物和制药组合物。本发明涉及一种制药组合物，其包括由以下式子[1]表示的化合物：1（其中R1和R2相同或不同，每个表示可选择取代的芳基，Y表示N或CH，Z表示N或CH，A表示NH、NR5、O、S或乙烯，R5表示烷基，D表示烷基或烯基，E表示苯基或单键，G表示O、S或CH2，R3和R4相同或不同，每个表示氢或烷基，Q表示羧基、烷氧羰基、四唑基、氨基甲酰基或N-(烷基磺酰)氨基甲酰基），或其药学上可接受的盐作为活性成分。
• HETEROCYCLIC COMPOUND DERIVATIVES AND MEDICINES
  申请人：Nippon Shinyaku Co., Ltd.

  公开号：EP1400518B1

  公开（公告）日：2007-01-17
• US7205302B2
  申请人：——

  公开号：US7205302B2

  公开（公告）日：2007-04-17
• Structure–activity relationship study on the 6-membered heteroaromatic ring system of diphenylpyrazine-type prostacyclin receptor agonists
  作者：Tetsuo Asaki、Taisuke Hamamoto、Yukiteru Sugiyama、Keiichi Kuwano、Kenji Kuwabara、Tomoko Niwa

  DOI：10.1016/j.bmcl.2007.09.066

  日期：2007.12

  A series of prostacyclin receptor agonists was prepared by modifying the central heteroaromatic ring of lead compound 2, and a docking study was performed to investigate their structure-activity relationships by using a homology-modeled structure of the prostacyclin receptor. Compound 2 and its derivatives could be docked to the prostacyclin receptor in two ways depending on the position of the nitrogen atom within the heteroaromatic ring. Furthermore, hydrogen bonding between the nitrogen atom in the heteroaromatic ring and the hydroxyl group of Ser20 or Tyr75 of the receptor appears to be important for the potent expression of biological activity. (c) 2007 Published by Elsevier Ltd.