3-(Dimethylamino)-1-[4-(pyrimidin-2-yloxy)phenyl]prop-2-en-1-one | 339018-66-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(Dimethylamino)-1-[4-(pyrimidin-2-yloxy)phenyl]prop-2-en-1-one
• 英文别名: 3-(dimethylamino)-1-(4-pyrimidin-2-yloxyphenyl)prop-2-en-1-one
• CAS: 339018-66-5
• 化学式: C₁₅H₁₅N₃O₂
• 分子量: 269.303
• InChiKey: POUFCTIUPAXZJZ-UHFFFAOYSA-N

物化性质

• 沸点：
  439.4±55.0 °C(Predicted)
• 密度：
  1.179±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  55.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-(Dimethylamino)-1-[4-(pyrimidin-2-yloxy)phenyl]prop-2-en-1-one 、 6-Guanidinobenzothiazole nitrate 在 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 N-[4-(4-pyrimidin-2-yloxyphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine
  参考文献：
  名称：

  Synthesis and structure–activity relationship of aminopyrimidine IKK2 inhibitors

  摘要：

  The synthesis and structure-activity relationship of a novel series of aminopyrimidines are exemplified. Results of key compounds from within this series in the E-selectin reporter cell assay are also reported. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.062
• 作为产物：
  描述：

  4-acetyl(2-pyrimidinyloxy)benzene 、 N,N-二甲基甲酰胺二甲基缩醛 生成 3-(Dimethylamino)-1-[4-(pyrimidin-2-yloxy)phenyl]prop-2-en-1-one
  参考文献：
  名称：

  Synthesis and structure–activity relationship of aminopyrimidine IKK2 inhibitors

  摘要：

  The synthesis and structure-activity relationship of a novel series of aminopyrimidines are exemplified. Results of key compounds from within this series in the E-selectin reporter cell assay are also reported. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.062

文献信息

• Synthesis and structure–activity relationship of aminopyrimidine IKK2 inhibitors
  作者：Alistair H. Bingham、Richard J. Davenport、Richard Fosbeary、Lewis Gowers、Roland L. Knight、Christopher Lowe、David A. Owen、David M. Parry、Will R. Pitt

  DOI：10.1016/j.bmcl.2008.04.062

  日期：2008.6

  The synthesis and structure-activity relationship of a novel series of aminopyrimidines are exemplified. Results of key compounds from within this series in the E-selectin reporter cell assay are also reported. (C) 2008 Elsevier Ltd. All rights reserved.