N-tert-butyl-5-isobutyl-3-{4-[(6-nitro-4-oxo-2-propyl-3,4-dihydroquinazolin-3-yl)methyl]phenyl}thiophene-2-sulfonamide | 678144-71-3

• 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-tert-butyl-5-isobutyl-3-{4-[(6-nitro-4-oxo-2-propyl-3,4-dihydroquinazolin-3-yl)methyl]phenyl}thiophene-2-sulfonamide
• CAS: 678144-71-3
• 化学式: C₃₀H₃₆N₄O₅S₂
• 分子量: 596.772
• InChiKey: HGYCFTZEEKDDNU-UHFFFAOYSA-N

物化性质

• 沸点：
  724.3±70.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.31
• 重原子数：
  41.0
• 可旋转键数：
  10.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  124.2
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  N-tert-butyl-5-isobutyl-3-{4-[(6-nitro-4-oxo-2-propyl-3,4-dihydroquinazolin-3-yl)methyl]phenyl}thiophene-2-sulfonamide 在 palladium on activated charcoal 甲酸铵 、 溶剂黄146 作用下， 以 甲醇 、 1,2-二氯乙烷 为溶剂， 反应 6.0h， 生成 N-tert-butyl-3-(4-{[6-(ethylamino)-4-oxo-2-propyl-3,4-dihydroquinazolin-3-yl]methyl}phenyl)-5-isobutylthiophene-2-sulfonamide
  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：

  3-(4-bromobenzyl)-6-nitro-2-propyl-3,4-dihydroquinazolin-4-one 、 5-异丁基-2-(N-叔丁基氨基磺酰基)噻吩-3-硼酸 在 sodium hydroxide 、 四(三苯基膦)钯 作用下， 以 乙醇 、 水 、 甲苯 为溶剂， 反应 2.0h， 以82%的产率得到N-tert-butyl-5-isobutyl-3-{4-[(6-nitro-4-oxo-2-propyl-3,4-dihydroquinazolin-3-yl)methyl]phenyl}thiophene-2-sulfonamide
  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