4-{4-[4-(2-Cyano-2-methyl-ethyl)-2,6-dimethyl-phenylamino]-pyrimidin-2-ylamino}-benzonitrile

• 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: 4-{4-[4-(2-Cyano-2-methyl-ethyl)-2,6-dimethyl-phenylamino]-pyrimidin-2-ylamino}-benzonitrile
• 英文别名: 4-[[4-[4-(2-Cyanopropyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile；4-[[4-[4-(2-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
• 化学式: C₂₃H₂₂N₆
• 分子量: 382.468
• InChiKey: ZTLXQQJVQGGETN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  97.4
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-{4-[4-(2-cyano-2-methylvinyl)-2,6-dimethylphenylamino]pyrimidin-2-ylamino}benzonitrile 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 20.0 ℃ 、303.97 kPa 条件下， 反应 5.0h， 以0.147 g的产率得到4-{4-[4-(2-Cyano-2-methyl-ethyl)-2,6-dimethyl-phenylamino]-pyrimidin-2-ylamino}-benzonitrile
  参考文献：
  名称：

  Synthesis of Novel Diarylpyrimidine Analogues and Their Antiviral Activity against Human Immunodeficiency Virus Type 1

  摘要：

  This paper reports the synthesis and the antiviral properties of new diarylpyrimidine (DAPY) compounds as nonnucleoside reverse transcriptase inhibitors (NNRTIs). The synthesis program around this new DAPY series was further optimized to produce compounds displaying improved activity against a panel of eight clinically relevant single and double mutant strains of human immunodeficiency virus type 1 (HIV-1).

  DOI：

  10.1021/jm040838n