N1-(7-(3-chloropropoxy)quinazolin-4-yl)-4-methyl-N3-(5-(pyridin-3-yl)pyrimidin-2-yl)benzene-1,3-diamine | 1253969-55-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: N1-(7-(3-chloropropoxy)quinazolin-4-yl)-4-methyl-N3-(5-(pyridin-3-yl)pyrimidin-2-yl)benzene-1,3-diamine
• CAS: 1253969-55-9
• 化学式: C₂₇H₂₄ClN₇O
• 分子量: 497.987
• InChiKey: QZOQCICZOCTYGA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.29
• 重原子数：
  36.0
• 可旋转键数：
  9.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  97.74
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  N1-(7-(3-chloropropoxy)quinazolin-4-yl)-4-methyl-N3-(5-(pyridin-3-yl)pyrimidin-2-yl)benzene-1,3-diamine 、 二乙胺 以 N,N-二甲基甲酰胺 为溶剂， 以46.8%的产率得到4-Aminoquinazoline derivative, 6c
  参考文献：
  名称：

  Synthesis and Quantum Chemical Studies of New 4-aminoquinazoline Derivatives as Aurora A/B Kinase Inhibitors

  摘要：

  Nine novel 4‐aminoquinazoline derivatives were designed and synthesized. Biochemical and cellular analyses demonstrated that most of the derivatives exhibited a strong activity to inhibit Aurora A and B kinases and to suppress the proliferation of a panel of human tumor cell lines (U937, K562, A549, LoVo, and HT29). Quantum chemical studies were also carried out to determine the structural features of these compounds engaged in the inhibition of Aurora kinases.

  DOI：

  10.1111/cbdd.12089
• 作为产物：
  描述：

  7-氟-4-喹唑啉酮 在 氯化亚砜 、 sodium hydride 、 N,N-二甲基甲酰胺 作用下， 以 异丙醇 为溶剂， 生成 N1-(7-(3-chloropropoxy)quinazolin-4-yl)-4-methyl-N3-(5-(pyridin-3-yl)pyrimidin-2-yl)benzene-1,3-diamine
  参考文献：
  名称：

  Synthesis and Quantum Chemical Studies of New 4-aminoquinazoline Derivatives as Aurora A/B Kinase Inhibitors

  摘要：

  Nine novel 4‐aminoquinazoline derivatives were designed and synthesized. Biochemical and cellular analyses demonstrated that most of the derivatives exhibited a strong activity to inhibit Aurora A and B kinases and to suppress the proliferation of a panel of human tumor cell lines (U937, K562, A549, LoVo, and HT29). Quantum chemical studies were also carried out to determine the structural features of these compounds engaged in the inhibition of Aurora kinases.

  DOI：

  10.1111/cbdd.12089