2-amino-5-oxo-4-phenyl-5H-indeno[1,2-d]pyrimidine-8-carboxylic acid | 1246287-33-1

• 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-5-oxo-4-phenyl-5H-indeno[1,2-d]pyrimidine-8-carboxylic acid
• CAS: 1246287-33-1
• 化学式: C₁₈H₁₁N₃O₃
• 分子量: 317.304
• InChiKey: IEPXNADCMYECIK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.64
• 重原子数：
  24.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  106.17
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1-甲基-4-(甲氨基)哌啶 、 2-amino-5-oxo-4-phenyl-5H-indeno[1,2-d]pyrimidine-8-carboxylic acid 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 四氢呋喃 为溶剂， 生成 2-amino-N-methyl-N-(1-methylpiperidin-4-yl)-5-oxo-4-phenyl-5H-indeno[1,2-d]pyrimidine-8-carboxamide
  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-((bis-tert-butoxycarbonyl)amino)-5-oxo-4-phenyl-5H-indeno[1,2-d]pyrimidine-8-carboxylic acid 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 2-amino-5-oxo-4-phenyl-5H-indeno[1,2-d]pyrimidine-8-carboxylic acid
  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