5-bromo-3-(4-methylphenylamino)-1-methylpyrazin-2(1H)-one

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-bromo-3-(4-methylphenylamino)-1-methylpyrazin-2(1H)-one
• 英文别名: 5-Bromo-1-methyl-3-p-tolylamino-1H-；5-bromo-1-methyl-3-(4-methylanilino)pyrazin-2-one
• 化学式: C₁₂H₁₂BrN₃O
• 分子量: 294.151
• InChiKey: BNWMJVSTAOLTLV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  44.7
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5-bromo-3-(4-methylphenylamino)-1-methylpyrazin-2(1H)-one 、 2,4-二甲基苯酚 在 caesium carbonate 、 乙酸乙酯 、 copper(l) chloride 作用下， 以 甲苯 为溶剂， 以25%的产率得到5-(2,4-Dimethylphenoxy)-1-methyl-3-(4-methylanilino)pyrazin-2-one
  参考文献：
  名称：

  Design, Synthesis, and SAR of a Novel Pyrazinone Series with Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitory Activity

  摘要：

  A series of novel pyrazinones designed as non-nucleoside reverse transcriptase inhibitors (NNRTIs) was synthesized and their anti-HIV structure-activity relationship (SAR) was studied.

  DOI：

  10.1021/jm040829e
• 作为产物：
  描述：

  3,5-二溴-1-甲基吡嗪-2(1h)-酮 、 乙烷,三氯氟- 在 D(+)-10-樟脑磺酸 作用下， 以 异丙醇 为溶剂， 反应 48.0h， 以74%的产率得到5-bromo-3-(4-methylphenylamino)-1-methylpyrazin-2(1H)-one
  参考文献：
  名称：

  Design, Synthesis, and SAR of a Novel Pyrazinone Series with Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitory Activity

  摘要：

  A series of novel pyrazinones designed as non-nucleoside reverse transcriptase inhibitors (NNRTIs) was synthesized and their anti-HIV structure-activity relationship (SAR) was studied.

  DOI：

  10.1021/jm040829e

文献信息

• Design, Synthesis, and SAR of a Novel Pyrazinone Series with Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitory Activity
  作者：Jan Heeres、Marc R. de Jonge、Lucien M. H. Koymans、Frits F. D. Daeyaert、Maarten Vinkers、Koen J. A. Van Aken、Eddy Arnold、Kalyan Das、Amuri Kilonda、Georges J. Hoornaert、Frans Compernolle、Marek Cegla、Rasha A. Azzam、Koen Andries、Marie-Pierre de Béthune、Hilde Azijn、Rudi Pauwels、Paul J. Lewi、Paul A. J. Janssen

  DOI：10.1021/jm040829e

  日期：2005.3.1

  A series of novel pyrazinones designed as non-nucleoside reverse transcriptase inhibitors (NNRTIs) was synthesized and their anti-HIV structure-activity relationship (SAR) was studied.