[7-(3-amino-phenyl)-pyrazolo[1,5-a]pyrimidin-3-yl]-(5-methyl-thiophen-2-yl)-methanone | 931114-24-8

• 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: [7-(3-amino-phenyl)-pyrazolo[1,5-a]pyrimidin-3-yl]-(5-methyl-thiophen-2-yl)-methanone
• CAS: 931114-24-8
• 化学式: C₁₈H₁₄N₄OS
• 分子量: 334.401
• InChiKey: RFXIZOKCHRTWHK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.58
• 重原子数：
  24.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  73.28
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  [7-(3-amino-phenyl)-pyrazolo[1,5-a]pyrimidin-3-yl]-(5-methyl-thiophen-2-yl)-methanone 、 环丙基甲酰氯 在 吡啶 作用下， 生成 N-[3-[3-[(5-methyl-2-thienyl)carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-cyclopropanecarboxamide
  参考文献：
  名称：

  Pyrazolo[1,5-a]pyrimidin-7-yl phenyl amides as novel antiproliferative agents: Exploration of core and headpiece structure–activity relationships

  摘要：

  A novel series of antiproliferative agents containing pyrazolo[1,5-a]pyrimidin-7-yl phenyl amides, selective for p21-deficient cells, were identified by high-throughput screening. Exploration of the SAR relationships in the headpiece, core, and tailpiece is described. Strict steric, positional, and electronic requirements were observed, with a clear preference for both core nitrogens, a thienoyl headpiece, and meta substituted tailpiece. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.116
• 作为产物：
  描述：

  (5-methyl-thiophen-2-yl)-[7-(3-nitro-phenyl)-pyrazolo[1,5-a]pyrimidin-3-yl]-methanone 在 铁粉 、 氯化铵 作用下， 以 甲醇 、 水 为溶剂， 生成 [7-(3-amino-phenyl)-pyrazolo[1,5-a]pyrimidin-3-yl]-(5-methyl-thiophen-2-yl)-methanone
  参考文献：
  名称：

  Pyrazolo[1,5-a]pyrimidin-7-yl phenyl amides as novel antiproliferative agents: Exploration of core and headpiece structure–activity relationships

  摘要：

  A novel series of antiproliferative agents containing pyrazolo[1,5-a]pyrimidin-7-yl phenyl amides, selective for p21-deficient cells, were identified by high-throughput screening. Exploration of the SAR relationships in the headpiece, core, and tailpiece is described. Strict steric, positional, and electronic requirements were observed, with a clear preference for both core nitrogens, a thienoyl headpiece, and meta substituted tailpiece. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.116