4-(3-Methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile | 1145724-66-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 4-(3-Methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile
• CAS: 1145724-66-8
• 化学式: C₁₈H₁₅N₃O₃S
• 分子量: 353.401
• InChiKey: ISPPGDBKNNWUCX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  101
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-(3-Methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile 在 palladium on activated charcoal 、 氢气 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Quinolines as a novel structural class of potent and selective PDE4 inhibitors: Optimisation for oral administration

  摘要：

  Crystallography-driven optimisation of a lead derived from similarity searching of the GSK compound collection resulted in the discovery of a series of quinoline derivatives that were highly potent and selective inhibitors of PDE4 with a good pharmacokinetic profile in the rat. Quinolines 43 and 48 have potential as oral medicines for the treatment of COPD.

  DOI：

  10.1016/j.bmcl.2009.01.045
• 作为产物：
  描述：

  4-[(3-Methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-3-carboxamide 在 三氟乙酸酐 作用下， 生成 4-(3-Methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile
  参考文献：
  名称：

  Quinolines as a novel structural class of potent and selective PDE4 inhibitors: Optimisation for oral administration

  摘要：

  Crystallography-driven optimisation of a lead derived from similarity searching of the GSK compound collection resulted in the discovery of a series of quinoline derivatives that were highly potent and selective inhibitors of PDE4 with a good pharmacokinetic profile in the rat. Quinolines 43 and 48 have potential as oral medicines for the treatment of COPD.

  DOI：

  10.1016/j.bmcl.2009.01.045