4-(4-methoxyphenyl)-3-methyl-1,5-diphenyl-1,4,5,7-tetrahydro-pyrazolo[3,4-d]pyrimidin-6-one | 782455-82-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-(4-methoxyphenyl)-3-methyl-1,5-diphenyl-1,4,5,7-tetrahydro-pyrazolo[3,4-d]pyrimidin-6-one
• 英文别名: 4-(4-Methoxyphenyl)-3-methyl-1,5-diphenyl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one
• CAS: 782455-82-7
• 化学式: C₂₅H₂₂N₄O₂
• 分子量: 410.475
• InChiKey: YZZHNVFJPXZURZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  59.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  异氰酸苯酯 在 三甲基氯硅烷 作用下， 以 水 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 10.0h， 生成 4-(4-methoxyphenyl)-3-methyl-1,5-diphenyl-1,4,5,7-tetrahydro-pyrazolo[3,4-d]pyrimidin-6-one
  参考文献：
  名称：

  Synthesis of pyrazolo[3,4-d]-4,5-dihydropyrimidin-6-ones

  摘要：

  A small library of hitherto unprepared pyrazolo[3,4-d]-4,5-dihydropyrimidin-6-ones was synthesized on a preparative scale. The synthesis starts with a substituted 5-aminopyrazole that reacts with an isocyanate to give the corresponding urea. The latter undergoes a chlorotrimethylsilane-promoted [5+1] cyclocondensation with an aldehyde yielding the title pyrazolo[3,4-d]-4,5-dihydropyrimidin-6-one. Both synthetic steps are high-yielding (74-94%). The intermediates and the target compounds were isolated by simple crystallization. Ketones with the exception of isatin do not react with the open-chain urea intermediates. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.01.131

文献信息

• Synthesis of pyrazolo[3,4-d]-4,5-dihydropyrimidin-6-ones
  作者：Sergey V. Ryabukhin、Dmitry S. Granat、Andrey S. Plaskon、Alexander Shivanyuk、Oleg Lukin

  DOI：10.1016/j.tetlet.2014.01.131

  日期：2014.3

  A small library of hitherto unprepared pyrazolo[3,4-d]-4,5-dihydropyrimidin-6-ones was synthesized on a preparative scale. The synthesis starts with a substituted 5-aminopyrazole that reacts with an isocyanate to give the corresponding urea. The latter undergoes a chlorotrimethylsilane-promoted [5+1] cyclocondensation with an aldehyde yielding the title pyrazolo[3,4-d]-4,5-dihydropyrimidin-6-one. Both synthetic steps are high-yielding (74-94%). The intermediates and the target compounds were isolated by simple crystallization. Ketones with the exception of isatin do not react with the open-chain urea intermediates. (C) 2014 Elsevier Ltd. All rights reserved.