3-((4-(4-fluorophenyl)-5-(2-(methylsulfonyl)pyrimidin-4-yl)-1H-imidazol-2-yl)methyl)benzonitrile | 1052221-38-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-((4-(4-fluorophenyl)-5-(2-(methylsulfonyl)pyrimidin-4-yl)-1H-imidazol-2-yl)methyl)benzonitrile
• CAS: 1052221-38-1
• 化学式: C₂₂H₁₆FN₅O₂S
• 分子量: 433.466
• InChiKey: RRUXKKTWGHMFBP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.54
• 重原子数：
  31.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  112.39
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3-((4-(4-fluorophenyl)-5-(2-(methylsulfonyl)pyrimidin-4-yl)-1H-imidazol-2-yl)methyl)benzonitrile 、 (S)-(-)- α-甲基苄胺 反应 1.0h， 以96%的产率得到3-((4-(4-fluorophenyl)-5-(2-((S)-1-phenylethylamino)pyrimidin-4-yl)-1H-imidazol-2-yl)methyl)benzonitrile
  参考文献：
  名称：

  Synthesis and biological evaluation of trisubstituted imidazole derivatives as inhibitors of p38α mitogen-activated protein kinase

  摘要：

  A series of trisubstituted imidazole derivatives containing a 4-fluorophenyl group, a pyrimidine ring, and a CN- or CONH(2)-substituted benzyl moiety have been synthesized and evaluated for p38 alpha MAP kinase inhibitory activity. Among them, compounds 22c, 27b, and 28b inhibited p38 alpha MAP kinase with IC(50) values 27.6, 28, and 31 nM, respectively. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.007
• 作为产物：
  描述：

  3-((4-(4-fluorophenyl)-5-(2-(methylthio)-pyrimidin-4-yl)-1H-imidazol-2-yl)methyl)benzonitrile 在 Oxone 作用下， 以 水 为溶剂， 反应 1.5h， 生成 3-((4-(4-fluorophenyl)-5-(2-(methylsulfonyl)pyrimidin-4-yl)-1H-imidazol-2-yl)methyl)benzonitrile
  参考文献：
  名称：

  Synthesis and biological evaluation of trisubstituted imidazole derivatives as inhibitors of p38α mitogen-activated protein kinase

  摘要：

  A series of trisubstituted imidazole derivatives containing a 4-fluorophenyl group, a pyrimidine ring, and a CN- or CONH(2)-substituted benzyl moiety have been synthesized and evaluated for p38 alpha MAP kinase inhibitory activity. Among them, compounds 22c, 27b, and 28b inhibited p38 alpha MAP kinase with IC(50) values 27.6, 28, and 31 nM, respectively. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.007