Diethyl 2-[2-(carbamothioylamino)ethylsulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | 1026503-75-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: Diethyl 2-[2-(carbamothioylamino)ethylsulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• CAS: 1026503-75-2
• 化学式: C₂₂H₂₈N₄O₆S₂
• 分子量: 508.62
• InChiKey: UZDVTLDCAOCHOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  34
• 可旋转键数：
  12
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  206
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  Diethyl 2-[2-(carbamothioylamino)ethylsulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 在 吡啶 作用下， 以 乙醇 为溶剂， 反应 75.0h， 生成 N-<2-<(3,5-diethoxycarbonyl-1,4-dihydro-6-methyl-4-(3-nitrophenyl)pyridin-2-yl)methylthio>ethyl>-N'-<3-(imidazol-4(5)-yl)propyl>guanidine 2HBr
  参考文献：
  名称：

  Synthesis and in vitro pharmacology of a series of hybrid molecules possessing 1,4-dihydropyridine calcium-channel blocking activity and histamine H2-agonistic properties

  摘要：

  The synthesis and in vitro pharmacology of a series of new cardiovascular hybrid molecules, which could be useful for the treatment of certain types of hypertension and at the same time for the treatment of cardiac ischemic disease, are discussed. Two types of 1,4-dihydropyridine Ca2+-channel blockers have been studied. In general, hybrid molecules possessing a diethyl 2-(omega aminoalkylthio)methyl-2 ,6-dimethyl-4-[(substituted)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic structural moiety and a histamine H-2-agonistic structural moiety are more potent L-type calcium-channel blockers and histamine H-2-agonists than hybrid molecules containing a diethyl 3-[2-(omega-aminoalkoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic structural moiety.

  DOI：

  10.1016/0223-5234(94)90150-3
• 作为产物：
  描述：

  VUF 9055 在 potassium carbonate 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 2.75h， 生成 Diethyl 2-[2-(carbamothioylamino)ethylsulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
  参考文献：
  名称：

  Synthesis and in vitro pharmacology of a series of hybrid molecules possessing 1,4-dihydropyridine calcium-channel blocking activity and histamine H2-agonistic properties

  摘要：

  The synthesis and in vitro pharmacology of a series of new cardiovascular hybrid molecules, which could be useful for the treatment of certain types of hypertension and at the same time for the treatment of cardiac ischemic disease, are discussed. Two types of 1,4-dihydropyridine Ca2+-channel blockers have been studied. In general, hybrid molecules possessing a diethyl 2-(omega aminoalkylthio)methyl-2 ,6-dimethyl-4-[(substituted)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic structural moiety and a histamine H-2-agonistic structural moiety are more potent L-type calcium-channel blockers and histamine H-2-agonists than hybrid molecules containing a diethyl 3-[2-(omega-aminoalkoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic structural moiety.

  DOI：

  10.1016/0223-5234(94)90150-3