4,6-bis(ethylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine | 70011-73-3

• 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: 4,6-bis(ethylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine
• 英文别名: 4,6-bis-ethylsulfanyl-1(2)H-pyrazolo[3,4-d]pyrimidine；4,6-Bis(ethylthio)-1H-pyrazolo[3,4-d]pyrimidine
• CAS: 70011-73-3
• 化学式: C₉H₁₂N₄S₂
• 分子量: 240.353
• InChiKey: UGHIWOKEDLUUTN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  105
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  4,6-bis(ethylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine 在 氨 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 40.0h， 生成 4-amino-2-(2',2'-diethoxyethyl)-6-ethylthio-2H-pyrazolo<3,4-d>pyrimidine
  参考文献：
  名称：

  Synthesis of 4-amino/hydroxy-6-methylthio-12-(2′,2′-diethoxyethyl)-1H/2H-pyrazolo[3,4-d]pyrimidines and their antiallergic activity

  摘要：

  The synthesis of a series of 4-amino/hydroxy-6-substituted- 1/2-(2',2'-diethoxyethyl)-1H/2H-pyrazolo[3,4-d]pyrimidines by alkylation of substituted pyrazolo[3,4-d]pyrimidines has been described, and their antiallergic activity evaluated in mice. The 2 most active compounds 4b and 5b were also tested in the rat. The most active compound 4b showed non-significant antihistaminic or antiserotoninergic activity.

  DOI：

  10.1016/0223-5234(93)90089-w

文献信息

• 1H NMR and X-ray crystallographic analysis of 1,2-bis(4,6-diethylthio-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethane and its ‘propylene linker’-analog: molecular recognition versus crystal engineering
  作者：Kamlakar Avasthi、Diwan S Rawat、Prakas R Maulik、S Sarkhel、Charlotte K Broder、Judith A.K Howard

  DOI：10.1016/s0040-4039(01)01478-2

  日期：2001.10

  Proton NMR analysis on newly synthesized 1,2-bis(4,6-diethylthio-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethane, 2c, and 1,2-bis(4,6-diethylthio-1H-pyazolo[3,4-d]pyrimidin-1-yl)propane, 2d. showed intramolecular stacking in solution. X-Ray crystallography on 2c and 2d. however, confirmed the presence of such intramolecular stacking only in case of the 'propylene linker' compound. 2d. while the 'ethylene linker' compound. 2c. was devoid of it. (C) 2001 Elsevier Science Ltd. All rights reserved.