2-amino-N-(2-(diethylamino)ethyl)-N-methyl-5-oxo-4-phenyl-5H-indeno[1,2-d]pyrimidine-8-carboxamide | 1229021-36-6

• 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-N-(2-(diethylamino)ethyl)-N-methyl-5-oxo-4-phenyl-5H-indeno[1,2-d]pyrimidine-8-carboxamide
• 英文别名: 2-amino-N-[2-(diethylamino)ethyl]-N-methyl-5-oxo-4-phenylindeno[1,2-d]pyrimidine-8-carboxamide
• CAS: 1229021-36-6
• 化学式: C₂₅H₂₇N₅O₂
• 分子量: 429.522
• InChiKey: BAYXBWKQTLRHKB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  32
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  92.4
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  N,N-二乙基-N'-甲基乙二胺 、 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-(2-(diethylamino)ethyl)-N-methyl-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

文献信息

• Optimization of arylindenopyrimidines as potent adenosine A2A/A1 antagonists
  作者：Brian C. Shook、Stefanie Rassnick、Devraj Chakravarty、Nathaniel Wallace、Mark Ault、Jeffrey Crooke、J. Kent Barbay、Aihua Wang、Kristi Leonard、Mark T. Powell、Vernon Alford、Daniel Hall、Kenneth C. Rupert、Geoffrey R. Heintzelman、Kristen Hansen、James L. Bullington、Robert H. Scannevin、Karen Carroll、Lisa Lampron、Lori Westover、Ronald Russell、Shawn Branum、Kenneth Wells、Sandra Damon、Scott Youells、Derek Beauchamp、Xun Li、Kenneth Rhodes、Paul F. Jackson

  DOI：10.1016/j.bmcl.2010.03.024

  日期：2010.5

  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.