1-methyl-6-(4-(2-(1-methylpiperidin-4-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile | 1268492-62-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1-methyl-6-(4-(2-(1-methylpiperidin-4-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
• 英文别名: 1-methyl-6-[4-[2-(1-methylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
• CAS: 1268492-62-1
• 化学式: C₂₃H₂₄F₃N₅O
• 分子量: 443.472
• InChiKey: NCEBMOHBHZAJOR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  67
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  氯甲烷 、 1-methyl-6-(4-(2-(piperidin-4-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile 在 N,N-二异丙基乙胺 作用下， 以 N-甲基吡咯烷酮 为溶剂， 反应 16.0h， 生成 1-methyl-6-(4-(2-(1-methylpiperidin-4-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
  参考文献：
  名称：

  1H-Imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors: Separation of desired cellular activity from undesired tissue accumulation through optimization of basic nitrogen pka

  摘要：

  Based on the theoretical understanding of the in vivo lysosomotropism, by adjusting the pk(a) of basic nitrogen containing cathepsin S inhibitors, a set of compounds with pk(a) 6-8 were identified to have excellent cell based Lip10 activity, yet avoiding undesired sequestration in spleen. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.065

文献信息

• 1H-Imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors: Separation of desired cellular activity from undesired tissue accumulation through optimization of basic nitrogen pka
  作者：Wullie Arbuckle、Mark Baugh、Simone Belshaw、D. Jonathan Bennett、John Bruin、Jiaqiang Cai、Kenneth S. Cameron、Chris Claxton、Maureen Dempster、Kathryn Everett、Xavier Fradera、William Hamilton、Philip S. Jones、Emma Kinghorn、Clive Long、Iain Martin、John Robinson、Paul Westwood

  DOI：10.1016/j.bmcl.2010.12.065

  日期：2011.2

  Based on the theoretical understanding of the in vivo lysosomotropism, by adjusting the pk(a) of basic nitrogen containing cathepsin S inhibitors, a set of compounds with pk(a) 6-8 were identified to have excellent cell based Lip10 activity, yet avoiding undesired sequestration in spleen. (C) 2011 Elsevier Ltd. All rights reserved.