2-[[4-[4-methyl-1-piperazinyl]-6-[N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]amino]-2-pyrimidinyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester | 479228-20-1

• 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: 2-[[4-[4-methyl-1-piperazinyl]-6-[N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]amino]-2-pyrimidinyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester
• 英文别名: Ethyl 4-methyl-2-(4-(methyl(3,4,5-trimethoxybenzyl)amino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-ylamino)thiazole-5-carboxylate；ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• CAS: 479228-20-1
• 化学式: C₂₇H₃₇N₇O₅S
• 分子量: 571.701
• InChiKey: WDGAZPUJXXWLBA-UHFFFAOYSA-N

物化性质

• 沸点：
  743.8±70.0 °C(predicted)
• 密度：
  1.272±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  40
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  143
• 氢给体数：
  1
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  Ethyl 2-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate 、 N-甲基-3,4,5-三甲氧基苯甲胺 以 正丁醇 为溶剂， 生成 2-[[4-[4-methyl-1-piperazinyl]-6-[N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]amino]-2-pyrimidinyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester
  参考文献：
  名称：

  Identification of potent pyrimidine inhibitors of phosphodiesterase 7 (PDE7) and their ability to inhibit T cell proliferation

  摘要：

  A series of pyrimidine based inhibitors of PDE7 are discussed. The synthesis, structure-activity relationships (SAR) and selectivity against several other PDE family members as well as activity in T cells are presented. These compounds were found to have effects on T cell proliferation, however it is not clear whether the mechanism is related to PDE7 inhibition. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.060

文献信息

• Identification of potent pyrimidine inhibitors of phosphodiesterase 7 (PDE7) and their ability to inhibit T cell proliferation
  作者：Junqing Guo、Andrew Watson、James Kempson、Marianne Carlsen、Joseph Barbosa、Karen Stebbins、Deborah Lee、John Dodd、Steven G. Nadler、Murray McKinnon、Joel Barrish、William J. Pitts

  DOI：10.1016/j.bmcl.2009.02.060

  日期：2009.4

  A series of pyrimidine based inhibitors of PDE7 are discussed. The synthesis, structure-activity relationships (SAR) and selectivity against several other PDE family members as well as activity in T cells are presented. These compounds were found to have effects on T cell proliferation, however it is not clear whether the mechanism is related to PDE7 inhibition. (C) 2009 Elsevier Ltd. All rights reserved.