3,5-Dihydro-7-(3-methoxyphenyl)-4h-pyrrolo[3,2-d]pyrimidin-4-one | 886599-18-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 3,5-Dihydro-7-(3-methoxyphenyl)-4h-pyrrolo[3,2-d]pyrimidin-4-one
• 英文别名: 7-(3-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
• CAS: 886599-18-4
• 化学式: C₁₃H₁₁N₃O₂
• 分子量: 241.249
• InChiKey: SHWDLTRZMBSNGQ-UHFFFAOYSA-N

物化性质

• 沸点：
  497.7±55.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  66.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,5-Dihydro-7-(3-methoxyphenyl)-4h-pyrrolo[3,2-d]pyrimidin-4-one 在 potassium carbonate 、 三氯氧磷 作用下， 生成 4-chloro-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidine
  参考文献：
  名称：

  Synthesis and evaluation of novel heterocyclic inhibitors of GSK-3

  摘要：

  A set of novel heterocyclic pyrimidyl hydrazones has been synthesized as inhibitors of glycogen synthase kinase-3 (GSK-3) with the most active exhibiting low nanomolar activity. Quantum mechanical calculations indicate that of the conformational factors that Could determine binding affinity, the planarity of the phenyl ring in relation to the central core and the conformation of the hydrazone chain may be the most influential. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.057
• 作为产物：
  描述：

  3-Amino-2-cyano-4-(3-methoxy-phenyl)-pyrrole-1-carboxylic acid ethyl ester 在 sodium carbonate 作用下， 以 甲醇 为溶剂， 生成 3,5-Dihydro-7-(3-methoxyphenyl)-4h-pyrrolo[3,2-d]pyrimidin-4-one
  参考文献：
  名称：

  Synthesis and evaluation of novel heterocyclic inhibitors of GSK-3

  摘要：

  A set of novel heterocyclic pyrimidyl hydrazones has been synthesized as inhibitors of glycogen synthase kinase-3 (GSK-3) with the most active exhibiting low nanomolar activity. Quantum mechanical calculations indicate that of the conformational factors that Could determine binding affinity, the planarity of the phenyl ring in relation to the central core and the conformation of the hydrazone chain may be the most influential. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.057