2-(2-bromo-5,6-dimethyl-1H-benzo[d]imidazol-1-yl)-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one | 1224436-99-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(2-bromo-5,6-dimethyl-1H-benzo[d]imidazol-1-yl)-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one
• CAS: 1224436-99-0
• 化学式: C₂₅H₃₁BrN₂O₂
• 分子量: 471.437
• InChiKey: FRUQHETVLPVRIJ-UHFFFAOYSA-N

物化性质

• 沸点：
  562.7±60.0 °C(Predicted)
• 密度：
  1.25±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  30.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  55.12
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-(2-bromo-5,6-dimethyl-1H-benzo[d]imidazol-1-yl)-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one 、 3-乙基-2,4-二甲基吡咯烷 反应 4.0h， 生成 1-(3,5-Ditert-butyl-4-hydroxyphenyl)-2-[2-(3-ethyl-2,4-dimethylpyrrolidin-1-yl)-5,6-dimethylbenzimidazol-1-yl]ethanone
  参考文献：
  名称：

  Selective benzimidazole inhibitors of the antigen receptor-mediated NF-κB activation pathway

  摘要：

  Dysregulated antigen receptor-mediated NF-kappa B activation can contribute to development of autoimmunity, chronic inflammation, and malignancy. A chemical biology screening strategy has identified a substituted benzimidazole that selectively inhibits antigen receptor-mediated NF-kappa B activation without blocking other NF-kappa B activation pathways. A library of analogs was synthesized and the structure-activity relationship and metabolic stability for the series is presented. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.01.039
• 作为产物：
  描述：

  2-溴-3’,5’-二-叔丁-4’-羟基苯乙酮 、 2-bromo-5,6-dimethyl-1H-benzo[d]imidazole 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-(2-bromo-5,6-dimethyl-1H-benzo[d]imidazol-1-yl)-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one
  参考文献：
  名称：

  Selective benzimidazole inhibitors of the antigen receptor-mediated NF-κB activation pathway

  摘要：

  Dysregulated antigen receptor-mediated NF-kappa B activation can contribute to development of autoimmunity, chronic inflammation, and malignancy. A chemical biology screening strategy has identified a substituted benzimidazole that selectively inhibits antigen receptor-mediated NF-kappa B activation without blocking other NF-kappa B activation pathways. A library of analogs was synthesized and the structure-activity relationship and metabolic stability for the series is presented. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.01.039