{5-[2-(2-Guanidino-thiazol-4-ylmethylsulfanyl)-ethylcarbamoyl]-pentyl}-carbamic acid tert-butyl ester | 168017-75-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: {5-[2-(2-Guanidino-thiazol-4-ylmethylsulfanyl)-ethylcarbamoyl]-pentyl}-carbamic acid tert-butyl ester
• CAS: 168017-75-2
• 化学式: C₁₈H₃₂N₆O₃S₂
• 分子量: 444.622
• InChiKey: QTIXQBCYLLZKQP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.48
• 重原子数：
  29.0
• 可旋转键数：
  12.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  144.72
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  {5-[2-(2-Guanidino-thiazol-4-ylmethylsulfanyl)-ethylcarbamoyl]-pentyl}-carbamic acid tert-butyl ester 在 盐酸 作用下， 以 乙酸酐 为溶剂， 生成
  参考文献：
  名称：

  Design, synthesis, and pharmacological evaluation of dual histamine H2 and gastrin receptor antagonists

  摘要：

  The joint type of hybrid molecules composed of two pharmacophore moieties taken from histamine H-2 and gastrin receptor antagonists have been designed and synthesized to exhibit dual histamine H-2 and gastrin receptor antagonistic activities. Here we report the importance of spacers as well as binding sites of both pharmacophores for the dual activity. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00248-x
• 作为产物：
  描述：

  叔丁氧羰酰基6-氨基己酸 、 [4-[[[2-[amino]ethyl]thio]methyl]-2-thiazolyl]guanidine 生成 {5-[2-(2-Guanidino-thiazol-4-ylmethylsulfanyl)-ethylcarbamoyl]-pentyl}-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Design, synthesis, and pharmacological evaluation of dual histamine H2 and gastrin receptor antagonists

  摘要：

  The joint type of hybrid molecules composed of two pharmacophore moieties taken from histamine H-2 and gastrin receptor antagonists have been designed and synthesized to exhibit dual histamine H-2 and gastrin receptor antagonistic activities. Here we report the importance of spacers as well as binding sites of both pharmacophores for the dual activity. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00248-x