N-(2,5-dimethoxyphenethyl)-1-([2'-(1-triphenylmethyltetrazol-5-yl)-(1,1'-biphenyl)-4-yl]methyl)-4-methyl-2-n-propyl-1H-benzimidazole-6-carboxamide | 1390645-45-0

• 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-(2,5-dimethoxyphenethyl)-1-([2'-(1-triphenylmethyltetrazol-5-yl)-(1,1'-biphenyl)-4-yl]methyl)-4-methyl-2-n-propyl-1H-benzimidazole-6-carboxamide
• CAS: 1390645-45-0
• 化学式: C₅₅H₅₁N₇O₃
• 分子量: 858.055
• InChiKey: XZFUMLSOVJZDFE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.5
• 重原子数：
  65.0
• 可旋转键数：
  16.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  108.98
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  N-(2,5-dimethoxyphenethyl)-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79.5%的产率得到N-(2,5-dimethoxyphenethyl)-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：

  2,5-二甲氧基苯乙胺 在 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 20.5h， 生成 N-(2,5-dimethoxyphenethyl)-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