N-(3-benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)cyclopentanecarboxamide | 1136657-47-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并嘧啶类
• 英文名称: N-(3-benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)cyclopentanecarboxamide
• 英文别名: N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclopentanecarboxamide
• CAS: 1136657-47-0
• 化学式: C₂₃H₂₂N₆O
• 分子量: 398.467
• InChiKey: MEFIGJKDYXXCBE-UHFFFAOYSA-N

物化性质

• 密度：
  1.36±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  85.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  环戊基甲酰氯 、 4-Amino-1-benzyl-6-phenyl-1H-1,2,3-triazolo<4,5-d>pyrimidin 以 甲苯 为溶剂， 反应 24.0h， 以15%的产率得到N-(3-benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)cyclopentanecarboxamide
  参考文献：
  名称：

  Synthesis, biological assays and QSAR studies of N-(9-benzyl-2-phenyl-8-azapurin-6-yl)-amides as ligands for A1 adenosine receptors

  摘要：

  2-Phenyl-9-benzyl-8-azapurines, bearing at the 6 position an amido group interposed between the 8-azapurine moiety and an alkyl or a substituted phenyl group, have been synthesised and assayed as ligands for adenosine receptors. All the compounds show high affinity for the A(1) adenosine receptor, and many of them also show a good selectivity for A(1) with respect to A(2)A and A(3) adenosine receptors. Based on the quite rich library containing such compounds and relevant biological data, QSAR models, able to rationalise the results and to give a quantitative estimate of the observed trends were also developed. The obtained models can assist in the design of new compounds selectively active on A(1) adenosine receptor. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.01.060

文献信息

• Synthesis, biological assays and QSAR studies of N-(9-benzyl-2-phenyl-8-azapurin-6-yl)-amides as ligands for A1 adenosine receptors
  作者：Irene Giorgi、Michele Leonardi、Daniele Pietra、Giuliana Biagi、Alice Borghini、Ilaria Massarelli、Osele Ciampi、Anna Maria Bianucci

  DOI：10.1016/j.bmc.2009.01.060

  日期：2009.3

  2-Phenyl-9-benzyl-8-azapurines, bearing at the 6 position an amido group interposed between the 8-azapurine moiety and an alkyl or a substituted phenyl group, have been synthesised and assayed as ligands for adenosine receptors. All the compounds show high affinity for the A(1) adenosine receptor, and many of them also show a good selectivity for A(1) with respect to A(2)A and A(3) adenosine receptors. Based on the quite rich library containing such compounds and relevant biological data, QSAR models, able to rationalise the results and to give a quantitative estimate of the observed trends were also developed. The obtained models can assist in the design of new compounds selectively active on A(1) adenosine receptor. (C) 2009 Elsevier Ltd. All rights reserved.