(5-methyl-thiophen-2-yl)-[7-(3-nitro-phenyl)-pyrazolo[1,5-a]pyrimidin-3-yl]-methanone | 931114-16-8

• 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: (5-methyl-thiophen-2-yl)-[7-(3-nitro-phenyl)-pyrazolo[1,5-a]pyrimidin-3-yl]-methanone
• CAS: 931114-16-8
• 化学式: C₁₈H₁₂N₄O₃S
• 分子量: 364.384
• InChiKey: LERBJROMSJUTMF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.91
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  90.4
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  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
• 作为产物：
  描述：

  5-(5-甲基-2-噻吩基)-1,2-恶唑 在 一水合肼 、 溶剂黄146 作用下， 反应 18.0h， 生成 (5-methyl-thiophen-2-yl)-[7-(3-nitro-phenyl)-pyrazolo[1,5-a]pyrimidin-3-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