2-bromo-4,6-bis(2-thienyl)-3-pyridinecarbonitrile | 933920-41-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-bromo-4,6-bis(2-thienyl)-3-pyridinecarbonitrile
• CAS: 933920-41-3
• 化学式: C₁₄H₇BrN₂S₂
• 分子量: 347.259
• InChiKey: XTUSTCCUVBYDCL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.17
• 重原子数：
  19.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  36.68
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-bromo-4,6-bis(2-thienyl)-3-pyridinecarbonitrile 在 吡啶 、 乙烷,三氯氟- 作用下， 反应 18.0h， 以53%的产率得到2-amino-4,6-di(thiophen-2-yl)nicotinonitrile
  参考文献：
  名称：

  Synthesis, Bioassay, and Molecular Field Topology Analysis of Diverse Vasodilatory Heterocycles

  摘要：

  A diverse training set composed of 76 in-house synthesized and 61 collected from the literature was subjected to molecular field topology analysis. This resulted in a high-quality quantitative structure-activity relationships model (R-2 = 0.932, Q(2) = 0.809) which was used for the topological functional core identification and prediction of vasodilatory activity of 19 novel pyridinecarbonitriles, which turned out to be active in experimental bioassay.

  DOI：

  10.1021/ci400723m
• 作为产物：
  描述：

  2-cyano-5-oxo-3,5-bis(2-thienyl)valeronitrile 在 溴 、 溶剂黄146 作用下， 反应 3.0h， 以75%的产率得到2-bromo-4,6-bis(2-thienyl)-3-pyridinecarbonitrile
  参考文献：
  名称：

  Synthesis, Bioassay, and Molecular Field Topology Analysis of Diverse Vasodilatory Heterocycles

  摘要：

  A diverse training set composed of 76 in-house synthesized and 61 collected from the literature was subjected to molecular field topology analysis. This resulted in a high-quality quantitative structure-activity relationships model (R-2 = 0.932, Q(2) = 0.809) which was used for the topological functional core identification and prediction of vasodilatory activity of 19 novel pyridinecarbonitriles, which turned out to be active in experimental bioassay.

  DOI：

  10.1021/ci400723m