7-Methoxy-5-(1-propyl-piperidin-4-yloxy)-3H-quinazolin-4-one | 905564-74-1

• 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: 7-Methoxy-5-(1-propyl-piperidin-4-yloxy)-3H-quinazolin-4-one
• CAS: 905564-74-1
• 化学式: C₁₇H₂₃N₃O₃
• 分子量: 317.388
• InChiKey: JIAKGVIWMMJDCZ-UHFFFAOYSA-N

物化性质

• 沸点：
  493.2±55.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.18
• 重原子数：
  23.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  67.45
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  7-Methoxy-5-(1-propyl-piperidin-4-yloxy)-3H-quinazolin-4-one 在 N,N-二异丙基乙胺 、 异丙醇 、 三氯氧磷 作用下， 以 1,2-二氯乙烷 为溶剂， 生成 (3-Chloro-4-fluoro-phenyl)-[7-methoxy-5-(1-propyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
  参考文献：
  名称：

  Inhibitors of epidermal growth factor receptor tyrosine kinase: Novel C-5 substituted anilinoquinazolines designed to target the ribose pocket

  摘要：

  A series of novel C-5 substituted anilinoquinazolines, selected on the basis of docking experiments and overlays with ATP in the active site of EGFR tyrosine kinase, have been prepared and found to be potent inhibitors. In vivo pharmacokinetics and disease model activity are discussed. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.028
• 作为产物：
  描述：

  2,2-Dimethyl-propionic acid 7-methoxy-4-oxo-5-(1-propyl-piperidin-4-yloxy)-4H-quinazolin-3-ylmethyl ester 在 氨 作用下， 以 甲醇 为溶剂， 生成 7-Methoxy-5-(1-propyl-piperidin-4-yloxy)-3H-quinazolin-4-one
  参考文献：
  名称：

  Inhibitors of epidermal growth factor receptor tyrosine kinase: Novel C-5 substituted anilinoquinazolines designed to target the ribose pocket

  摘要：

  A series of novel C-5 substituted anilinoquinazolines, selected on the basis of docking experiments and overlays with ATP in the active site of EGFR tyrosine kinase, have been prepared and found to be potent inhibitors. In vivo pharmacokinetics and disease model activity are discussed. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.028