N-benzyl-N-[3-[[4-[2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide | 678144-98-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: N-benzyl-N-[3-[[4-[2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide
• CAS: 678144-98-4
• 化学式: C₄₂H₄₆N₄O₄S₃
• 分子量: 767.05
• InChiKey: JITWXWPPKFQFCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.31
• 重原子数：
  53.0
• 可旋转键数：
  13.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  101.37
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  N-benzyl-N-[3-[[4-[2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide 在 吡啶 、 2-(吡咯烷-1-基)吡啶 、 苯甲醚 、 三氟乙酸 作用下， 生成 butyl N-[3-[4-[[6-[benzyl(thiophene-2-carbonyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
  参考文献：
  名称：

  First Reported Nonpeptide AT₁ Receptor Agonist (L-162,313) Acts as an AT₂ Receptor Agonist in Vivo

  摘要：

  In this investigation, it is demonstrated that the first nonpeptide AT, receptor agonist L-162,313 (1), disclosed in 1994, also acts as an agonist at the AT(2) receptor. In anesthetized rats, administration of compound 1 intravenously or locally in the duodenum increased duodenal mucosal alkaline secretion, effects that were sensitive to the selective AT2 receptor antagonist PD-123,319. The data strongly suggest that 1 is an AT2 receptor agonist in vivo. To the best of our knowledge, this substance is the first nonpeptidic low-molecular weight compound with an agonistic effect mediated through the AT2 receptor.

  DOI：

  10.1021/jm031031i
• 作为产物：
  描述：

  5-异丁基-2-(N-叔丁基氨基磺酰基)噻吩-3-硼酸 在 palladium on activated charcoal sodium hydroxide 、 四(三苯基膦)钯 、 甲酸铵 、 溶剂黄146 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 、 水 、 1,2-二氯乙烷 、 甲苯 为溶剂， 反应 8.0h， 生成 N-benzyl-N-[3-[[4-[2-(tert-butylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide
  参考文献：
  名称：

  First Reported Nonpeptide AT₁ Receptor Agonist (L-162,313) Acts as an AT₂ Receptor Agonist in Vivo

  摘要：

  In this investigation, it is demonstrated that the first nonpeptide AT, receptor agonist L-162,313 (1), disclosed in 1994, also acts as an agonist at the AT(2) receptor. In anesthetized rats, administration of compound 1 intravenously or locally in the duodenum increased duodenal mucosal alkaline secretion, effects that were sensitive to the selective AT2 receptor antagonist PD-123,319. The data strongly suggest that 1 is an AT2 receptor agonist in vivo. To the best of our knowledge, this substance is the first nonpeptidic low-molecular weight compound with an agonistic effect mediated through the AT2 receptor.

  DOI：

  10.1021/jm031031i