({4-[7-(4-piperidinyloxy)-6-isoquinolinyl]phenyl}methyl)amine | 1148110-26-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: ({4-[7-(4-piperidinyloxy)-6-isoquinolinyl]phenyl}methyl)amine
• 英文别名: [4-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
• CAS: 1148110-26-2
• 化学式: C₂₁H₂₃N₃O
• 分子量: 333.433
• InChiKey: DDEHKSKCGIBOPH-UHFFFAOYSA-N

物化性质

• 沸点：
  517.6±50.0 °C(predicted)
• 密度：
  1.171±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  60.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  6-bromo-7-(4-piperidinyloxy)isoquinoline dihydrochloride 、 4-氨甲基苯硼酸 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 sodium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 0.25h， 生成 ({4-[7-(4-piperidinyloxy)-6-isoquinolinyl]phenyl}methyl)amine
  参考文献：
  名称：

  Discovery of 6-Aryl-7-alkoxyisoquinoline Inhibitors of IκB Kinase-β (IKK-β)

  摘要：

  The identification and progression of a potent and selective series of isoquinoline inhibitors of I kappa B kinase-beta (IKK-beta) are described. Hit-generation chemistry based on IKK-beta active-site knowledge yielded a weakly potent but tractable chemotype that was rapidly progressed into a series with robust enzyme and cellular activity and significant selectivity over IKK-alpha.

  DOI：

  10.1021/jm9000117

文献信息

• Discovery of 6-Aryl-7-alkoxyisoquinoline Inhibitors of IκB Kinase-β (IKK-β)
  作者：John A. Christopher、Paul Bamborough、Catherine Alder、Amanda Campbell、Geoffrey J. Cutler、Kenneth Down、Ahmed M. Hamadi、Adrian M. Jolly、Jeffrey K. Kerns、Fiona S. Lucas、Geoffrey W. Mellor、David D. Miller、Mary A. Morse、Kiritkant D. Pancholi、William Rumsey、Yemisi E. Solanke、Rick Williamson

  DOI：10.1021/jm9000117

  日期：2009.5.14

  The identification and progression of a potent and selective series of isoquinoline inhibitors of I kappa B kinase-beta (IKK-beta) are described. Hit-generation chemistry based on IKK-beta active-site knowledge yielded a weakly potent but tractable chemotype that was rapidly progressed into a series with robust enzyme and cellular activity and significant selectivity over IKK-alpha.