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5-[6-(diethylaminomethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine | 1254229-53-2

中文名称
——
中文别名
——
英文名称
5-[6-(diethylaminomethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine
英文别名
——
5-[6-(diethylaminomethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine化学式
CAS
1254229-53-2
化学式
C15H20N6
mdl
——
分子量
284.364
InChiKey
LYDIMVCLRSEHNK-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    1.4
  • 重原子数:
    21
  • 可旋转键数:
    5
  • 环数:
    3.0
  • sp3杂化的碳原子比例:
    0.33
  • 拓扑面积:
    86.6
  • 氢给体数:
    3
  • 氢受体数:
    4

上下游信息

  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    2-甲硫基-4-氯嘧啶5-[6-(diethylaminomethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amineN,N-二异丙基乙胺 、 potassium iodide 作用下, 以 N,N-二甲基甲酰胺 为溶剂, 反应 4.0h, 以26.7%的产率得到6-chloro-N-{3-[5-((diethylamino)methyl)-1H-benzo[d]imidazol-2-yl]-1H-pyrazol-4-yl}-2-(methylthio)pyrimidin-4-amine
    参考文献:
    名称:
    Design, synthesis, quantum chemical studies and biological activity evaluation of pyrazole–benzimidazole derivatives as potent Aurora A/B kinase inhibitors
    摘要:
    Novel pyrazole-benzimidazole derivatives have been designed and synthesized. The entire target compounds were determined against cancer cell lines U937, K562, A549, LoVo and HT29 and were screened for Aurora A/B kinase inhibitory activity in vitro. The compounds 7a, 7b, 7i, 7k and 7l demonstrated significant cancer cell lines and Aurora A/B kinase inhibitory activities. Molecular modeling studies suggested the derivatives have bound in the active site of Aurora A kinase through the formation of four hydrogen bonds. Quantum chemical studies were carried out on these compounds to understand the structural features essential for activity. The cellular activity of 7k was also tested by immunofluorescence. (C) 2013 Published by Elsevier Ltd.
    DOI:
    10.1016/j.bmcl.2013.04.039
  • 作为产物:
    参考文献:
    名称:
    Design, synthesis, quantum chemical studies and biological activity evaluation of pyrazole–benzimidazole derivatives as potent Aurora A/B kinase inhibitors
    摘要:
    Novel pyrazole-benzimidazole derivatives have been designed and synthesized. The entire target compounds were determined against cancer cell lines U937, K562, A549, LoVo and HT29 and were screened for Aurora A/B kinase inhibitory activity in vitro. The compounds 7a, 7b, 7i, 7k and 7l demonstrated significant cancer cell lines and Aurora A/B kinase inhibitory activities. Molecular modeling studies suggested the derivatives have bound in the active site of Aurora A kinase through the formation of four hydrogen bonds. Quantum chemical studies were carried out on these compounds to understand the structural features essential for activity. The cellular activity of 7k was also tested by immunofluorescence. (C) 2013 Published by Elsevier Ltd.
    DOI:
    10.1016/j.bmcl.2013.04.039
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