1-(4'-(6-(1,1-difluorodecyl)-2-methylpyrimidin-4-yl)biphenyl-4-yl)ethanone | 1357584-14-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(4'-(6-(1,1-difluorodecyl)-2-methylpyrimidin-4-yl)biphenyl-4-yl)ethanone
• CAS: 1357584-14-5
• 化学式: C₂₉H₃₄F₂N₂O
• 分子量: 464.599
• InChiKey: DJSZKQNVNSTHJB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.55
• 重原子数：
  34.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  42.85
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  4-(4-Bromophenyl)-6-(1,1-difluorodecyl)-2-methylpyrimidine 、 4-乙酰基苯硼酸 在 bis-triphenylphosphine-palladium(II) chloride 、 sodium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 7.0h， 以69%的产率得到1-(4'-(6-(1,1-difluorodecyl)-2-methylpyrimidin-4-yl)biphenyl-4-yl)ethanone
  参考文献：
  名称：

  Towards chemical libraries based on heterocyclic scaffolds with monofluorinated and difluoroalkyl side chains

  摘要：

  The preparation of focused chemical libraries, based on five- and six-membered heteroaromatic systems with mono- and gemdifluoroalkyl side chains, is described. Four heterocyclic scaffolds with a p-bromophenyl group have been easily prepared from readily available propargylic fluorides. Starting from these scaffolds, palladium-catalyzed reactions have been performed, including by automated procedures, to prepare libraries of molecules designed for biological applications. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2011.03.003