2-amino-4-(4-fluorophenyl)-8-hydroxy-5H-indeno[1,2-d]pyrimidin-5-one | 1246287-43-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2-amino-4-(4-fluorophenyl)-8-hydroxy-5H-indeno[1,2-d]pyrimidin-5-one
• CAS: 1246287-43-3
• 化学式: C₁₇H₁₀FN₃O₂
• 分子量: 307.284
• InChiKey: YMVODOGOYBEVER-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.78
• 重原子数：
  23.0
• 可旋转键数：
  1.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  89.1
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-amino-4-(4-fluorophenyl)-8-hydroxy-5H-indeno[1,2-d]pyrimidin-5-one 、 2-氯-N,N-二甲基乙胺 在 potassium tert-butylate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-amino-8-(2-(dimethylamino)ethoxy)-4-(4-fluorophenyl)-5H-indeno[1,2-d]pyrimidin-5-one
  参考文献：
  名称：

  Optimization of arylindenopyrimidines as potent adenosine A2A/A1 antagonists

  摘要：

  Two reactive metabolites were identified in vivo for the dual A(2A)/A(1) receptor antagonist 1. Two strategies were implemented to successfully mitigate the metabolic liabilities associated with 1. Optimization of the arylindenopyrimidines led to a number of amide, ether, and amino analogs having comparable in vitro and in vivo activity. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.024
• 作为产物：
  描述：

  2-amino-4-(4-fluorophenyl)-8-methoxy-5H-indeno[1,2-d]pyrimidin-5-one 在 lithium chloride 作用下， 以 N-甲基吡咯烷酮 为溶剂， 生成 2-amino-4-(4-fluorophenyl)-8-hydroxy-5H-indeno[1,2-d]pyrimidin-5-one
  参考文献：
  名称：

  Optimization of arylindenopyrimidines as potent adenosine A2A/A1 antagonists

  摘要：

  Two reactive metabolites were identified in vivo for the dual A(2A)/A(1) receptor antagonist 1. Two strategies were implemented to successfully mitigate the metabolic liabilities associated with 1. Optimization of the arylindenopyrimidines led to a number of amide, ether, and amino analogs having comparable in vitro and in vivo activity. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.024