N-{5,7-dimethyl-2-[(4-methylphenyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}-4-methylbenzamide | 1179401-54-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并吡啶类
• 英文名称: N-{5,7-dimethyl-2-[(4-methylphenyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}-4-methylbenzamide
• 英文别名: N-[5,7-dimethyl-2-(4-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylbenzamide
• CAS: 1179401-54-7
• 化学式: C₂₃H₂₃N₅O
• 分子量: 385.469
• InChiKey: NDQRUJWAJPYEBX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  71.3
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  N-{5-amino-3-[(4-methylphenyl)amino]-1H-pyrazol-4-yl}-4-methylbenzamide 、 乙酰丙酮 以 甲苯 为溶剂， 反应 2.0h， 以78%的产率得到N-{5,7-dimethyl-2-[(4-methylphenyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}-4-methylbenzamide
  参考文献：
  名称：

  Transformation of substituted 5-amino-1,3-oxazole-4-carbonitriles into new 3,4,5-triaminopyrazole derivatives

  摘要：

  Reactions of accessible 5-alkylamino- and 5-arylamino-1,3-oxazole-4-carbonitriles with hydrazine hydrate on heating involved a complex transformation sequence resulting in the formation of 3,4,5-triaminopyrazole derivatives. The structure of the products was confirmed by their cyclocondensation with acetylacetone, leading to 2-alkyl(aryl)amino-3-acylamino-5,7-dimethylpyrazolo[1,5-a]pyrimidines which were identified by NMR spectroscopy using COSY, NOESY, HMQC, and HMBC techniques.

  DOI：

  10.1134/s1070363210010172