2,2'-{{2-{[(1H-benzo[d]imidazol-2-yl)methyl]thio}-6-methylpyrimidin-4-yl}azanediyl}diethanol | 1610603-49-0

• 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: 2,2'-{{2-{[(1H-benzo[d]imidazol-2-yl)methyl]thio}-6-methylpyrimidin-4-yl}azanediyl}diethanol
• 英文别名: 2-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
• CAS: 1610603-49-0
• 化学式: C₁₇H₂₁N₅O₂S
• 分子量: 359.452
• InChiKey: UZRLULSJBYEOMR-UHFFFAOYSA-N

物化性质

• 沸点：
  690.4±55.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  25
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  124
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-{[(1H-benzo[d]imidazol-2-yl)methyl]thio}-6-methylpyrimidin-4-ol 在 三氯氧磷 、 三氯化磷 作用下， 以 异丙醇 为溶剂， 反应 6.0h， 生成 2,2'-{{2-{[(1H-benzo[d]imidazol-2-yl)methyl]thio}-6-methylpyrimidin-4-yl}azanediyl}diethanol
  参考文献：
  名称：

  Synthesis, in vitro antimicrobial and cytotoxic activities of novel pyrimidine–benzimidazol combinations

  摘要：

  A series of novel 4-substituted-2-{[(1H-benzo[d] imidazol-2-yl)methyl] thio}-6-methylpyrimidine derivatives were designed, synthesized and evaluated for their cytotoxic activities against four human cancer cell lines and inhibitory activities against five type culture strains in vitro. Some of synthetic pyrimidine-benzimidazol combinations showed good inhibitory activities against Stenotrophomonas maltophilia, especially compounds 7b and 7c. Compounds 7a and 7d exhibited enhanced activities against MGC-803 in vitro, when compared to 5-Fu. (C) 2014 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2014.04.037

文献信息

• Synthesis, in vitro antimicrobial and cytotoxic activities of novel pyrimidine–benzimidazol combinations
  作者：Peng-Ju Chen、Ang Yang、Yi-Fei Gu、Xiao-Song Zhang、Kun-Peng Shao、Deng-Qi Xue、Peng He、Teng-Fei Jiang、Qiu-Rong Zhang、Hong-Min Liu

  DOI：10.1016/j.bmcl.2014.04.037

  日期：2014.6

  A series of novel 4-substituted-2-[(1H-benzo[d] imidazol-2-yl)methyl] thio}-6-methylpyrimidine derivatives were designed, synthesized and evaluated for their cytotoxic activities against four human cancer cell lines and inhibitory activities against five type culture strains in vitro. Some of synthetic pyrimidine-benzimidazol combinations showed good inhibitory activities against Stenotrophomonas maltophilia, especially compounds 7b and 7c. Compounds 7a and 7d exhibited enhanced activities against MGC-803 in vitro, when compared to 5-Fu. (C) 2014 Published by Elsevier Ltd.