4-(pyridin-3-ylcarbonyl)benzonitrile | 945412-74-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(pyridin-3-ylcarbonyl)benzonitrile
• 英文别名: 4-Nicotinoylbenzonitrile；4-(pyridine-3-carbonyl)benzonitrile
• CAS: 945412-74-8
• 化学式: C₁₃H₈N₂O
• 分子量: 208.219
• InChiKey: ZCLNLJWZENGLBM-UHFFFAOYSA-N

物化性质

• 沸点：
  404.3±25.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  53.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(pyridin-3-ylcarbonyl)benzonitrile 在 sodium tetrahydroborate 、 氯化亚砜 作用下， 以 甲醇 为溶剂， 反应 48.0h， 生成 4-[chloro(pyridin-3-yl)methyl]benzonitrile
  参考文献：
  名称：

  Design, structure–activity relationship and in vivo efficacy of piperazine analogues of fenarimol as inhibitors of Trypanosoma cruzi

  摘要：

  A scaffold hopping exercise undertaken to expand the structural diversity of the fenarimol series of anti-Trypanosoma cruzi (T. cruzi) compounds led to preparation of simple 1-[phenyl(pyridin-3-yl)methyl]piperazinyl. analogues of fenarimol which were investigated for their ability to inhibit T. cruzi in vitro in a whole organism assay. A range of compounds bearing amide, sulfonamide, carbamate/carbonate and aryl moieties exhibited low nM activities and two analogues were further studied for in vivo efficacy in a mouse model of T. cruzi infection. One compound, the citrate salt of 37, was efficacious in a mouse model of acute T. cruzi infection after once daily oral dosing at 20, 50 and 100 mg/kg for 5 days. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.01.050
• 作为产物：
  描述：

  4-[hydroxy(pyridin-3-yl)methyl]benzonitrile 在 三氧化硫吡啶 、 三乙胺 作用下， 以 二甲基亚砜 为溶剂， 反应 1.0h， 生成 4-(pyridin-3-ylcarbonyl)benzonitrile
  参考文献：
  名称：

  WO2007/89679

  摘要：

  公开号：

文献信息

• Potassium Channel Inhibitors
  申请人：Hoffman Jacob M.

  公开号：US20090030043A1

  公开（公告）日：2009-01-29

  The present invention relates to tetraaryl methyl amine compounds and derivatives thereof having the structure (I) useful as potassium channel inhibitors to treat cardiac arrhythmias, and the like.

  本发明涉及四芳基甲基胺化合物及其衍生物，具有结构式（I），可用作钾通道抑制剂治疗心律失常等疾病。
• EP1981507A2
  申请人：——

  公开号：EP1981507A2

  公开（公告）日：2008-10-22
• [EN] POTASSIUM CHANNEL INHIBITORS<br/>[FR] INHIBITEURS DU CANAL POTASSIQUE
  申请人：MERCK & CO INC

  公开号：WO2007089679A2

  公开（公告）日：2007-08-09

  [EN] The present invention relates to tetraaryl methyl amine compounds and derivatives thereof having the structure (I) useful as potassium channel inhibitors to treat cardiac arrhythmias, and the like.
  [FR] La présente invention concerne des composés tétra-arylméthylamine et leurs dérivés ayant la structure (I) utilisés comme inhibiteurs du canal potassique pour traiter des arythmies cardiaques, et similaires.
• Design, structure–activity relationship and in vivo efficacy of piperazine analogues of fenarimol as inhibitors of Trypanosoma cruzi
  作者：Martine Keenan、Paul W. Alexander、Hugo Diao、Wayne M. Best、Andrea Khong、Maria Kerfoot、R. C. Andrew Thompson、Karen L. White、David M. Shackleford、Eileen Ryan、Alison D. Gregg、Susan A. Charman、Thomas W. von Geldern、Ivan Scandale、Eric Chatelain

  DOI：10.1016/j.bmc.2013.01.050

  日期：2013.4

  A scaffold hopping exercise undertaken to expand the structural diversity of the fenarimol series of anti-Trypanosoma cruzi (T. cruzi) compounds led to preparation of simple 1-[phenyl(pyridin-3-yl)methyl]piperazinyl. analogues of fenarimol which were investigated for their ability to inhibit T. cruzi in vitro in a whole organism assay. A range of compounds bearing amide, sulfonamide, carbamate/carbonate and aryl moieties exhibited low nM activities and two analogues were further studied for in vivo efficacy in a mouse model of T. cruzi infection. One compound, the citrate salt of 37, was efficacious in a mouse model of acute T. cruzi infection after once daily oral dosing at 20, 50 and 100 mg/kg for 5 days. (C) 2013 Elsevier Ltd. All rights reserved.
• WO2007/89679
  申请人：——

  公开号：——

  公开（公告）日：——