N-(2-methyl-2-phenylethyl)-1-([2'-(1-triphenylmethyltetrazol-5-yl)-(1,1'-biphenyl)-4-yl]methyl)-4-methyl-2-n-propyl-1H-benzimidazole-6-carboxamide | 1390645-44-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: N-(2-methyl-2-phenylethyl)-1-([2'-(1-triphenylmethyltetrazol-5-yl)-(1,1'-biphenyl)-4-yl]methyl)-4-methyl-2-n-propyl-1H-benzimidazole-6-carboxamide
• CAS: 1390645-44-9
• 化学式: C₅₄H₄₉N₇O
• 分子量: 812.029
• InChiKey: LHCHYRIKVNOYJV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.04
• 重原子数：
  62.0
• 可旋转键数：
  14.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  90.52
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  N-(2-methyl-2-phenylethyl)-1-([2'-(1-triphenylmethyltetrazol-5-yl)-(1,1'-biphenyl)-4-yl]methyl)-4-methyl-2-n-propyl-1H-benzimidazole-6-carboxamide 在 盐酸 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 12.0h， 以88%的产率得到N-(2-phenylpropyl)-1-([2'-(1H-tetrazol-5-yl)-(1,1'-biphenyl)-4-yl]methyl)-4-methyl-2-n-propyl-1H-benzimidazole-6-carboxamide
  参考文献：
  名称：

  Design, synthesis and biological activity of 6-substituted carbamoyl benzimidazoles as new nonpeptidic angiotensin II AT1 receptor antagonists

  摘要：

  A series of 6-substituted carbamoyl benzimidazoles were designed and synthesised as new nonpeptidic angiotensin II AT(1) receptor antagonists. The preliminary pharmacological evaluation revealed a nanomolar AT(1) receptor binding affinity for all compounds in the series, and a potent antagonistic activity in an isolated rabbit aortic strip functional assay for compounds 6f, 6g, 6h and 6k was also demonstrated. Furthermore, evaluation in spontaneous hypertensive rats and a preliminary toxicity evaluation showed that compound 6g is an orally active AT(1) receptor antagonist with low toxicity. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.05.056
• 作为产物：
  描述：

  2-正丙基-4-甲基-6-羧基苯并咪唑 在 氯化亚砜 、 potassium tert-butylate 、 三乙胺 作用下， 以 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 22.5h， 生成 N-(2-methyl-2-phenylethyl)-1-([2'-(1-triphenylmethyltetrazol-5-yl)-(1,1'-biphenyl)-4-yl]methyl)-4-methyl-2-n-propyl-1H-benzimidazole-6-carboxamide
  参考文献：
  名称：

  Design, synthesis and biological activity of 6-substituted carbamoyl benzimidazoles as new nonpeptidic angiotensin II AT1 receptor antagonists

  摘要：

  A series of 6-substituted carbamoyl benzimidazoles were designed and synthesised as new nonpeptidic angiotensin II AT(1) receptor antagonists. The preliminary pharmacological evaluation revealed a nanomolar AT(1) receptor binding affinity for all compounds in the series, and a potent antagonistic activity in an isolated rabbit aortic strip functional assay for compounds 6f, 6g, 6h and 6k was also demonstrated. Furthermore, evaluation in spontaneous hypertensive rats and a preliminary toxicity evaluation showed that compound 6g is an orally active AT(1) receptor antagonist with low toxicity. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.05.056