dimethyl 1-(3-(2-(tert-butoxycarbonylamino)ethoxy)-4-cyanophenyl)-1H-benzo[d]imidazole-5,6-dicarboxylate | 1421329-06-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: dimethyl 1-(3-(2-(tert-butoxycarbonylamino)ethoxy)-4-cyanophenyl)-1H-benzo[d]imidazole-5,6-dicarboxylate
• CAS: 1421329-06-7
• 化学式: C₂₅H₂₆N₄O₇
• 分子量: 494.504
• InChiKey: TVLDLGHQSJKPPE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.37
• 重原子数：
  36.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  141.77
• 氢给体数：
  1.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  dimethyl 1-(3-(2-(tert-butoxycarbonylamino)ethoxy)-4-cyanophenyl)-1H-benzo[d]imidazole-5,6-dicarboxylate 、 2-溴-1-间甲苯-乙酮 以 乙醇 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Expedient route to functionalized and water soluble 5-6-5 imidazole-phenyl-thiazole based α-helix mimetics

  摘要：

  A range of small molecule scaffolds have been shown to act as structural and functional mimics of alpha-helices by mimicking the i, i+4, and i+7 positions, often found at the interface of PPIs. These molecules, though potent, possess complicating features-either low water solubility, or maintenance of conformation by hydrogen-bonding networks. We have addressed these limitations by developing a scaffold with increased water solubility. Herein we present a rapid synthetic pathway to a library of 56 compounds based on a 5-6-5 scaffold, containing an imidazole-phenyl-thiazole core; the route is flexible and allows rapid installation of different substituents via high-yielding Ullman and Suzuki couplings and Hantsch thiazole syntheses. (C) 2012 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tet.2012.11.070