4-ethoxy-6,7-dimethoxy-quinazoline | 679784-77-1

• 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: 4-ethoxy-6,7-dimethoxy-quinazoline
• 英文别名: 4-Ethoxy-6,7-dimethoxyquinazoline
• CAS: 679784-77-1
• 化学式: C₁₂H₁₄N₂O₃
• 分子量: 234.255
• InChiKey: YXMJHHGPKVWXJH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  53.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  乙醇 、 4-氯-6,7-二甲氧基喹唑啉 以 乙腈 为溶剂， 反应 24.0h， 以58%的产率得到4-ethoxy-6,7-dimethoxy-quinazoline
  参考文献：
  名称：

  Investigation of a novel molecular descriptor for the lead optimization of 4-aminoquinazolines as vascular endothelial growth factor receptor-2 inhibitors: Application for quantitative structure–activity relationship analysis in lead optimization

  摘要：

  We investigated the use of infrared vibrational frequency of ligands as a potential novel molecular descriptor in three different molecular target and chemical series. The vibrational energy of a ligand was approximated from the sum of infrared (IR) absorptions of each functional group within a molecule and normalized by its molecular weight (MDIR). Calculations were performed on a set of 4-aminoquinazolines with similar docking scores for the VEGFR2/KDR receptor. 4-Aminoquinazolines with MDIR values ranging 192-196 provided compounds with KDR inhibitory activity. The correlation of KDR inhibitory activity was similarly observed in a separate chemical series, the pyrazolo[1,5-a]pyrimidines. Initial exploration of this molecular descriptor supports a tool for rapid lead optimization in the 4-aminoquinazoline chemical series and a potential method for scaffold hopping in pursuit of new inhibitors. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.037