3-methylsulfanyl-6-(3-nitrophenyl)-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-one | 1257081-63-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-methylsulfanyl-6-(3-nitrophenyl)-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-one
• 英文别名: 3-methylsulfanyl-6-(3-nitrophenyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• CAS: 1257081-63-2
• 化学式: C₁₈H₁₃N₅O₃S
• 分子量: 379.399
• InChiKey: CBKCYZUEFXTWBK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  130
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5-amino-3-methylsulfanyl-1-phenyl-1H-pyrazole-4-carboxamide 、 间硝基苯甲醛 在 哌啶 作用下， 以 乙醇 为溶剂， 反应 8.0h， 以29%的产率得到3-methylsulfanyl-6-(3-nitrophenyl)-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-one
  参考文献：
  名称：

  Synthesis and antitumor activity of novel 6-aryl and 6-alkylpyrazolo[3,4-d]pyrimidin-4-one derivatives

  摘要：

  A series of new 6-arylpyrazolo[3,4-d]pyrimidin-4-ones and 6-alkylpyrazolo[3,4-d]pyrimidin-4-ones were synthesized. Some of the newly synthesized compounds were tested in vitro on human colon tumor cell line (HCT116). Most of the test compounds exploited potent antitumor activity, especially compound 10a which displayed the highest activity among the test compounds with IC50 equal to 0.47 mu g/mL (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.08.048

文献信息

• Synthesis and antitumor activity of novel 6-aryl and 6-alkylpyrazolo[3,4-d]pyrimidin-4-one derivatives
  作者：Mervat M. El-Enany、Mona M. Kamel、Omneya M. Khalil、Hala B. El-Nassan

  DOI：10.1016/j.ejmech.2010.08.048

  日期：2010.11

  A series of new 6-arylpyrazolo[3,4-d]pyrimidin-4-ones and 6-alkylpyrazolo[3,4-d]pyrimidin-4-ones were synthesized. Some of the newly synthesized compounds were tested in vitro on human colon tumor cell line (HCT116). Most of the test compounds exploited potent antitumor activity, especially compound 10a which displayed the highest activity among the test compounds with IC50 equal to 0.47 mu g/mL (C) 2010 Elsevier Masson SAS. All rights reserved.