3-[(2-chloropyrimidin4-yl)ethynyl]-5-fluorobenzonitrile | 1026552-23-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-[(2-chloropyrimidin4-yl)ethynyl]-5-fluorobenzonitrile
• 英文别名: 3-[2-(2-Chloropyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile
• CAS: 1026552-23-7
• 化学式: C₁₃H₅ClFN₃
• 分子量: 257.654
• InChiKey: ITJKCFMIIQYXEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  49.6
• 氢给体数：
  0
• 氢受体数：
  4

文献信息

• Pyridazine, pyrimidine and pyrazine ethyne compounds
  申请人：Cosford D. Nicholas

  公开号：US20050245542A1

  公开（公告）日：2005-11-03

  In accordance with the present invention, there is provided a novel class of heterocyclic compounds. Compounds of the invention contain a substituted or unsubstituted six membered heterocyclic ring that includes at least two nitrogen atoms. The ring additionally includes four carbon atoms. The heterocyclic ring has at least one substituent located at a ring position adjacent to a ring nitrogen atom. This mandatory substituent of the ring includes a moiety (B), linked to the heterocyclic ring via a carbon-carbon triple bond. The mandatory substituent is positioned adjacent to the ring nitrogen atom. Invention compounds are capable of a wide variety of uses. For example heterocyclic compounds can act to modulate physiological processes by functioning as agonists and antagonists of receptors in the nervous system. Invention compounds may also act as insecticides, and as fungicides. Pharmaceutical compositions containing invention compounds also have wide utility.

  根据本发明，提供了一类新颖的杂环化合物。该发明的化合物包含一个取代或未取代的六元杂环环，其中至少包含两个氮原子。该环另外包含四个碳原子。杂环环至少有一个取代基位于邻近环氮原子的环位置。该环的强制性取代基包括一个通过碳-碳三键与杂环环相连的基团（B）。强制性取代基位于环氮原子的邻近位置。发明的化合物能够具有各种用途。例如，杂环化合物可以通过作为神经系统受体的激动剂和拮抗剂来调节生理过程。发明的化合物也可以作为杀虫剂和杀菌剂。含有发明化合物的药物组合物也具有广泛的用途。
• US7462619B2
  申请人：——

  公开号：US7462619B2

  公开（公告）日：2008-12-09