4-Methyl-2-[4-piperazin-1-yl-8-(3,4,5-trimethoxy-benzyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-2-ylamino]-thiazole-5-carboxylic acid ethyl ester

• 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: 4-Methyl-2-[4-piperazin-1-yl-8-(3,4,5-trimethoxy-benzyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-2-ylamino]-thiazole-5-carboxylic acid ethyl ester
• 英文别名: Ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate
• 化学式: C₂₇H₃₅N₇O₆S
• 分子量: 585.684
• InChiKey: YHHHXYFWLHDBNL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  41
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  161
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  2-[4-Chloro-8-(3,4,5-trimethoxy-benzyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-2-ylamino]-4-methyl-thiazole-5-carboxylic acid ethyl ester 、 哌嗪 以 正丁醇 为溶剂， 生成 4-Methyl-2-[4-piperazin-1-yl-8-(3,4,5-trimethoxy-benzyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-2-ylamino]-thiazole-5-carboxylic acid ethyl ester
  参考文献：
  名称：

  Fused pyrimidine based inhibitors of phosphodiesterase 7 (PDE7): synthesis and initial structure–activity relationships

  摘要：

  A series of fused pyrimidine based inhibitors of PDE7 have been derived from an earlier screening lead 1. The synthesis, structure-activity relationships (SAR) and selectivity against several other PDE family members are described. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.02.025

文献信息

• Fused pyrimidine based inhibitors of phosphodiesterase 7 (PDE7): synthesis and initial structure–activity relationships
  作者：James Kempson、William J. Pitts、Joseph Barbosa、Junqing Guo、Omonike Omotoso、Andrew Watson、Karen Stebbins、Gary C. Starling、John H. Dodd、Joel C. Barrish、Raymond Felix、Karl Fischer

  DOI：10.1016/j.bmcl.2005.02.025

  日期：2005.4

  A series of fused pyrimidine based inhibitors of PDE7 have been derived from an earlier screening lead 1. The synthesis, structure-activity relationships (SAR) and selectivity against several other PDE family members are described. (c) 2005 Elsevier Ltd. All rights reserved.