1-benzyl-5-(2,2-diethoxyethyl)-1H-pyrazolo-[3,4-d]pyrimidin-4(5H)-one | 1392411-80-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并嘧啶类
• 英文名称: 1-benzyl-5-(2,2-diethoxyethyl)-1H-pyrazolo-[3,4-d]pyrimidin-4(5H)-one
• 英文别名: 5-(2,2-Diethoxyethyl)-1-methyl-1h-pyrazolo-[3,4-d]pyrimidin-4(5h)-one；5-(2,2-diethoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-one
• CAS: 1392411-80-1
• 化学式: C₁₂H₁₈N₄O₃
• mdl: MFCD18989284
• 分子量: 266.3
• InChiKey: ZGGNIRWNGUHEEY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.583
• 拓扑面积：
  69
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-benzyl-5-(2,2-diethoxyethyl)-1H-pyrazolo-[3,4-d]pyrimidin-4(5H)-one 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 5.0h， 以78%的产率得到2-(5-amino-1-methyl-1H-pyrazol-4-ylcarbonylamino)acetic acid
  参考文献：
  名称：

  Synthesis of new Di-, Tetra-, and hexahydropyrazolo[3,4-e][1,4]diazepine derivatives

  摘要：

  Alkaline hydrolysis of 5-(2,2-diethoxyethyl-, aroylmethyl-, or ethoxycarbonylmethyl)-1H-pyrazolo-[3,4-e]pyrimidin-4(5H)-ones gave 5-amino-N-(2,2-diethoxyethyl-, aroylmethyl-, or carboxymethyl)-1H-pyrazole-4-carboxamides which underwent cyclization to the corresponding 7-hydroxy-5,6,7,8-tetrahydropyrazolo-[3,4-e][1,4]diazepin-4(1H)-ones, 5,6-dihydropyrazolo[3,4-e][1,4]diazepin-4(1H)-ones, and 1,5,6,8-tetrahydropyrazolo[3,4-e][1,4]diazepine-4,7-diones. Reduction of the cyclization products with NaBH4 and LiAlH4 afforded 5,6,7,8-tetrahydropyrazolo[3,4-e][1,4]diazepin-4(1H)-ones and 1,4,5,6,7,8-hexahydropyrazolo[3,4-e]-[1,4]diazepines.

  DOI：

  10.1134/s1070428012070172
• 作为产物：
  描述：

  1-甲基-1,5-二氢吡唑并[3,4-D]嘧啶-4-酮 、 氯乙醛缩二乙醇 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 7.0h， 以81%的产率得到1-benzyl-5-(2,2-diethoxyethyl)-1H-pyrazolo-[3,4-d]pyrimidin-4(5H)-one
  参考文献：
  名称：

  Synthesis of new Di-, Tetra-, and hexahydropyrazolo[3,4-e][1,4]diazepine derivatives

  摘要：

  Alkaline hydrolysis of 5-(2,2-diethoxyethyl-, aroylmethyl-, or ethoxycarbonylmethyl)-1H-pyrazolo-[3,4-e]pyrimidin-4(5H)-ones gave 5-amino-N-(2,2-diethoxyethyl-, aroylmethyl-, or carboxymethyl)-1H-pyrazole-4-carboxamides which underwent cyclization to the corresponding 7-hydroxy-5,6,7,8-tetrahydropyrazolo-[3,4-e][1,4]diazepin-4(1H)-ones, 5,6-dihydropyrazolo[3,4-e][1,4]diazepin-4(1H)-ones, and 1,5,6,8-tetrahydropyrazolo[3,4-e][1,4]diazepine-4,7-diones. Reduction of the cyclization products with NaBH4 and LiAlH4 afforded 5,6,7,8-tetrahydropyrazolo[3,4-e][1,4]diazepin-4(1H)-ones and 1,4,5,6,7,8-hexahydropyrazolo[3,4-e]-[1,4]diazepines.

  DOI：

  10.1134/s1070428012070172

文献信息

• Synthesis of new Di-, Tetra-, and hexahydropyrazolo[3,4-e][1,4]diazepine derivatives
  作者：A. V. Bol’but、S. V. Kemskii、M. V. Vovk

  DOI：10.1134/s1070428012070172

  日期：2012.7

  Alkaline hydrolysis of 5-(2,2-diethoxyethyl-, aroylmethyl-, or ethoxycarbonylmethyl)-1H-pyrazolo-[3,4-e]pyrimidin-4(5H)-ones gave 5-amino-N-(2,2-diethoxyethyl-, aroylmethyl-, or carboxymethyl)-1H-pyrazole-4-carboxamides which underwent cyclization to the corresponding 7-hydroxy-5,6,7,8-tetrahydropyrazolo-[3,4-e][1,4]diazepin-4(1H)-ones, 5,6-dihydropyrazolo[3,4-e][1,4]diazepin-4(1H)-ones, and 1,5,6,8-tetrahydropyrazolo[3,4-e][1,4]diazepine-4,7-diones. Reduction of the cyclization products with NaBH4 and LiAlH4 afforded 5,6,7,8-tetrahydropyrazolo[3,4-e][1,4]diazepin-4(1H)-ones and 1,4,5,6,7,8-hexahydropyrazolo[3,4-e]-[1,4]diazepines.