[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone | 1367714-03-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并嘧啶类
• 英文名称: [4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
• CAS: 1367714-03-1
• 化学式: C₁₉H₁₉F₂N₅O
• 分子量: 371.39
• InChiKey: KOIKCKODGUGCHQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  53.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1-[2-(2,4-difluorophenyl)ethyl]piperazine 、 吡唑并[1,5-a]嘧啶-2-羧酸 在 三乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 四氢呋喃 为溶剂， 生成 [4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
  参考文献：
  名称：

  Identification of fused bicyclic heterocycles as potent and selective 5-HT2A receptor antagonists for the treatment of insomnia

  摘要：

  A series of fused bicyclic heterocycles was identified as potent and selective 5-HT2A receptor antagonists. Optimization of the series resulted in compounds that had improved PK properties, favorable CNS partitioning, good pharmacokinetic properties, and significant improvements on deep sleep (delta power) and sleep consolidation. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.01.080

文献信息

• Identification of fused bicyclic heterocycles as potent and selective 5-HT2A receptor antagonists for the treatment of insomnia
  作者：Yifeng Xiong、Brett Ullman、Jin-Sun Karoline Choi、Martin Cherrier、Sonja Strah-Pleynet、Marc Decaire、Konrad Feichtinger、John M. Frazer、Woo H. Yoon、Kevin Whelan、Erin K. Sanabria、Andrew J. Grottick、Hussien Al-Shamma、Graeme Semple

  DOI：10.1016/j.bmcl.2012.01.080

  日期：2012.3

  A series of fused bicyclic heterocycles was identified as potent and selective 5-HT2A receptor antagonists. Optimization of the series resulted in compounds that had improved PK properties, favorable CNS partitioning, good pharmacokinetic properties, and significant improvements on deep sleep (delta power) and sleep consolidation. (c) 2012 Elsevier Ltd. All rights reserved.