N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine | 909863-46-3

• 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: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine
• CAS: 909863-46-3
• 化学式: C₂₁H₂₂ClFN₄O₂
• 分子量: 416.883
• InChiKey: LZUUVEHWSXYTOR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.55
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  68.3
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine 在 甲酸 作用下， 以 水 为溶剂， 生成 N-(3-chloro-4-fluorophenyl)-7-methoxy-6-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-amine
  参考文献：
  名称：

  Inhibitors of epidermal growth factor receptor tyrosine kinase: Optimisation of potency and in vivo pharmacokinetics

  摘要：

  The structure-activity and structure-property relationships of anilinoquinazoline inhibitors of EGFR were investigated. Strategies to lower volume of distribution and shorten half-life through structure and pK(a) modulation are discussed. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.054
• 作为产物：
  描述：

  在 三氟乙酸 作用下， 生成 N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine
  参考文献：
  名称：

  Inhibitors of epidermal growth factor receptor tyrosine kinase: Optimisation of potency and in vivo pharmacokinetics

  摘要：

  The structure-activity and structure-property relationships of anilinoquinazoline inhibitors of EGFR were investigated. Strategies to lower volume of distribution and shorten half-life through structure and pK(a) modulation are discussed. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.054

文献信息

• Inhibitors of epidermal growth factor receptor tyrosine kinase: Optimisation of potency and in vivo pharmacokinetics
  作者：Peter Ballard、Robert H. Bradbury、Craig S. Harris、Laurent F.A. Hennequin、Mark Hickinson、Jason G. Kettle、Jane Kendrew、Teresa Klinowska、Donald J. Ogilvie、Stuart E. Pearson、Emma J. Williams、Ingrid Wilson

  DOI：10.1016/j.bmcl.2006.06.054

  日期：2006.9

  The structure-activity and structure-property relationships of anilinoquinazoline inhibitors of EGFR were investigated. Strategies to lower volume of distribution and shorten half-life through structure and pK(a) modulation are discussed. (c) 2006 Elsevier Ltd. All rights reserved.