4-(4-Isopropoxy-3-(trifluoromethyl)phenyl)-6-propylpyrimidine-2-carbonitrile | 1244763-58-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4-(4-Isopropoxy-3-(trifluoromethyl)phenyl)-6-propylpyrimidine-2-carbonitrile
• 英文别名: 4-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile
• CAS: 1244763-58-3
• 化学式: C₁₈H₁₈F₃N₃O
• 分子量: 349.356
• InChiKey: YLWGTLCVWLJFOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  58.8
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-propyl-6-trimethylstannanyl-pyrimidine-2-carbonitrile 、 4-溴-1-异丙氧基-2-(三氟甲基)苯 在 bis-triphenylphosphine-palladium(II) chloride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-(4-Isopropoxy-3-(trifluoromethyl)phenyl)-6-propylpyrimidine-2-carbonitrile
  参考文献：
  名称：

  2-Phenyl-9H-purine-6-carbonitrile derivatives as selective cathepsin S inhibitors

  摘要：

  Starting from previously disclosed equally potent cathepsin K and S inhibitor 4-propyl-6-(3-trifluoromethylphenyl) pyrimidine-2-carbonitrile 1, a novel 2-phenyl-9H-purine-6-carbonitrile scaffold was identified to provide potent and selective cathepsin S inhibitors. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.049

文献信息

• 2-Phenyl-9H-purine-6-carbonitrile derivatives as selective cathepsin S inhibitors
  作者：Jiaqiang Cai、D. Jonathan Bennett、Zoran Rankovic、Maureen Dempster、Xavier Fradera、Jonathan Gillespie、Iain Cumming、William Finlay、Mark Baugh、Sylviane Boucharens、John Bruin、Kenneth S. Cameron、William Hamilton、Jennifer Kerr、Emma Kinghorn、George McGarry、John Robinson、Paul Scullion、Joost C.M. Uitdehaag、Mario van Zeeland、Dominique Potin、Laurent Saniere、Andre Fouquet、Francois Chevallier、Hortense Deronzier、Cecile Dorleans、Eric Nicolai

  DOI：10.1016/j.bmcl.2010.06.049

  日期：2010.8

  Starting from previously disclosed equally potent cathepsin K and S inhibitor 4-propyl-6-(3-trifluoromethylphenyl) pyrimidine-2-carbonitrile 1, a novel 2-phenyl-9H-purine-6-carbonitrile scaffold was identified to provide potent and selective cathepsin S inhibitors. (C) 2010 Elsevier Ltd. All rights reserved.