1-Methyl-3-(2-piperazin-1-ylethyl)urea | 1536964-84-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 1-Methyl-3-(2-piperazin-1-ylethyl)urea
• CAS: 1536964-84-7
• 化学式: C₈H₁₈N₄O
• 分子量: 186.257
• InChiKey: WZAJFWZMRQXAEL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.2
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  56.4
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-Methyl-3-(2-piperazin-1-ylethyl)urea 、 9-(1-Anilinoethyl)-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid 在 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 为溶剂， 生成 9-(1-anilinoethyl)-2-morpholin-4-yl-4-oxo-N-(2-piperazin-1-ylethyl)pyrido[1,2-a]pyrimidine-7-carboxamide
  参考文献：
  名称：

  Discovery of 9-(1-phenoxyethyl)-2-morpholino-4-oxo-pyrido[1,2-a]pyrimidine-7-carboxamides as oral PI3Kβ inhibitors, useful as antiplatelet agents

  摘要：

  Optimization of AZD6482 (2), the first antiplatelet PI3K beta inhibitor evaluated in man, focused on improving the pharmacokinetic profile to a level compatible with once daily oral dosing as well as achieving adequate selectivity towards PI3K alpha to minimize the risk for insulin resistance. Structure-based design and optimization of DMPK properties resulted in (R)-16, a novel, orally bioavailable PI3K beta inhibitor with potent in vivo anti-thrombotic effect with excellent separation to bleeding risk and insulin resistance. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.07.007

文献信息

• Discovery of 9-(1-phenoxyethyl)-2-morpholino-4-oxo-pyrido[1,2-a]pyrimidine-7-carboxamides as oral PI3Kβ inhibitors, useful as antiplatelet agents
  作者：Fabrizio Giordanetto、Bernard Barlaam、Susanne Berglund、Karl Edman、Olle Karlsson、Jan Lindberg、Sven Nylander、Tord Inghardt

  DOI：10.1016/j.bmcl.2014.07.007

  日期：2014.8

  Optimization of AZD6482 (2), the first antiplatelet PI3K beta inhibitor evaluated in man, focused on improving the pharmacokinetic profile to a level compatible with once daily oral dosing as well as achieving adequate selectivity towards PI3K alpha to minimize the risk for insulin resistance. Structure-based design and optimization of DMPK properties resulted in (R)-16, a novel, orally bioavailable PI3K beta inhibitor with potent in vivo anti-thrombotic effect with excellent separation to bleeding risk and insulin resistance. (C) 2014 Elsevier Ltd. All rights reserved.