1-benzyl-5-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one | 1453085-39-6

• 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-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
• 英文别名: 1-Benzyl-5-(benzylamino)pyrazolo[3,4-d]pyrimidin-4-one；1-benzyl-5-(benzylamino)pyrazolo[3,4-d]pyrimidin-4-one
• CAS: 1453085-39-6
• 化学式: C₁₉H₁₇N₅O
• 分子量: 331.377
• InChiKey: MVECIBKSWHJJKU-UHFFFAOYSA-N

物化性质

• 熔点：
  161-163 °C
• 沸点：
  567.2±60.0 °C(predicted)
• 密度：
  1.28±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  62.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-benzyl-5-(benzylideneamino)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one 在 sodium tetrahydroborate 、 乙醇 作用下， 反应 4.0h， 以50%的产率得到1-benzyl-5-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
  参考文献：
  名称：

  Synthesis of imine-pyrazolopyrimidinones and their mechanistic interventions on anticancer activity

  摘要：

  Design, synthesis and anticancer activity of a series of imine-pyrazolopyrimidinones is reported for the first time. Compounds 9d, 9n and 9o in the series show encouraging in vitro anticancer activity with low micromolar IC50 values against prostate (PC3) and breast (MCF7) cancer cell lines. Some notions about structure-activity relationships and plausible mechanism of biological activity are presented. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.07.016

文献信息

• Synthesis of imine-pyrazolopyrimidinones and their mechanistic interventions on anticancer activity
  作者：Ashish T. Baviskar、Uttam C. Banerjee、Mukesh Gupta、Rajveer Singh、Sunil Kumar、Manish K. Gupta、Sanjeev Kumar、Satish K. Raut、Madhu Khullar、Sandeep Singh、Raj Kumar

  DOI：10.1016/j.bmc.2013.07.016

  日期：2013.9

  Design, synthesis and anticancer activity of a series of imine-pyrazolopyrimidinones is reported for the first time. Compounds 9d, 9n and 9o in the series show encouraging in vitro anticancer activity with low micromolar IC50 values against prostate (PC3) and breast (MCF7) cancer cell lines. Some notions about structure-activity relationships and plausible mechanism of biological activity are presented. (C) 2013 Elsevier Ltd. All rights reserved.