2-p-tolyl-5-p-chlorophenylpyrazolo[1,5-a]pyrimidin-7-amine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2-p-tolyl-5-p-chlorophenylpyrazolo[1,5-a]pyrimidin-7-amine
• 英文别名: 5-(4-Chlorophenyl)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine；5-(4-chlorophenyl)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 化学式: C₁₉H₁₅ClN₄
• 分子量: 334.808
• InChiKey: HCVPRNSXCUCHAB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  56.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  对甲苯酰乙腈 、 对氯苯乙酰腈 在 一水合肼 、 对甲苯磺酸 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 4.5h， 以65%的产率得到2-p-tolyl-5-p-chlorophenylpyrazolo[1,5-a]pyrimidin-7-amine
  参考文献：
  名称：

  Molecular docking design and one-pot expeditious synthesis of novel 2,5-diarylpyrazolo[1,5-a]pyrimidin-7-amines as anti-inflammatory agents

  摘要：

  A series of novel 2,5-diarylpyrazolo[1,5-a]pyrimidin-7-amines were designed as COX-2 inhibitors by molecular docking studies and their synthesis was accomplished via an expeditious one-pot reaction. Structures of the compounds were established by NMR (H-1-C-13), IR spectroscopy and high resolution mass spectrometry. All the eleven compounds have been screened for their in vivo anti-inflammatory activity on rats by carrageenan-induced rat paw edema assay. Correlation studies of calculated mol-dock score and observed percentage inhibition have also been carried out which concluded that the synthesized 2,5-diarylpyrazolo[1,5-a]pyrimidin-7-amines act as potent anti-inflammatory agents up to the 4th hour of study. (C) 2015 Published by Elsevier Masson SAS.

  DOI：

  10.1016/j.ejmech.2015.06.011

文献信息

• Molecular docking design and one-pot expeditious synthesis of novel 2,5-diarylpyrazolo[1,5-a]pyrimidin-7-amines as anti-inflammatory agents
  作者：Ranjana Aggarwal、Gulshan Singh、Pawan Kaushik、Dhirender Kaushik、Deepika Paliwal、Ajay Kumar

  DOI：10.1016/j.ejmech.2015.06.011

  日期：2015.8

  A series of novel 2,5-diarylpyrazolo[1,5-a]pyrimidin-7-amines were designed as COX-2 inhibitors by molecular docking studies and their synthesis was accomplished via an expeditious one-pot reaction. Structures of the compounds were established by NMR (H-1-C-13), IR spectroscopy and high resolution mass spectrometry. All the eleven compounds have been screened for their in vivo anti-inflammatory activity on rats by carrageenan-induced rat paw edema assay. Correlation studies of calculated mol-dock score and observed percentage inhibition have also been carried out which concluded that the synthesized 2,5-diarylpyrazolo[1,5-a]pyrimidin-7-amines act as potent anti-inflammatory agents up to the 4th hour of study. (C) 2015 Published by Elsevier Masson SAS.