5-butylamino-3-cyano-6-(4-fluorophenyl)-1-p-tolyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one | 1152422-64-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-butylamino-3-cyano-6-(4-fluorophenyl)-1-p-tolyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
• 英文别名: 5-Butylamino-6-(4-fluorophenyl)-7-oxo-1-p-tolyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidine-3-carbonitrile；5-(butylamino)-6-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxopyrazolo[4,3-d]pyrimidine-3-carbonitrile
• CAS: 1152422-64-4
• 化学式: C₂₃H₂₁FN₆O
• 分子量: 416.458
• InChiKey: SIQPEFBFELIARV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  86.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  、 正丁胺 以 二氯甲烷 为溶剂， 反应 6.0h， 生成 5-butylamino-3-cyano-6-(4-fluorophenyl)-1-p-tolyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
  参考文献：
  名称：

  Regiospecific synthesis of 6-aryl-3-cyano-5-alkylamino/arylamino-1-p-tolyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones via iminophosphorane-mediated annulation

  摘要：

  An efficient and straightforward approach to the synthesis of 6-aryl-3-cyano-5-alkylamino-1-p-tolyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones 8 has been developed from the readily commercially available starting materials 4-methylaniline and malononitrile in five steps. The key to the pyrazolo[4, 3-d]pyrimidin-7(6H)-ones relies on an iminophosphorane-mediated annulation, followed by a nucleophilic addition with amines. The structures of the title compounds are clearly characterized by IR, H-1 NMR, MS, elemental analysis or X-ray diffraction crystallography. Published by Elsevier Ltd.

  DOI：

  10.1016/j.tet.2010.04.114