2-Methyl-1-(4-methylbenzyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

• 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: 2-Methyl-1-(4-methylbenzyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
• 英文别名: 6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carbonitrile
• 化学式: C₁₅H₁₆N₂O
• 分子量: 240.3
• InChiKey: AWCIGKDESOWGDY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  2

文献信息

• Structural interaction fingerprint
  申请人：Deng Zhan

  公开号：US20070020642A1

  公开（公告）日：2007-01-25

  Disclosed is a method for representing and analyzing 3D target molecule-ligand intermolecular interactions. The method generates structural interaction fingerprints (SIFts) that convert three-dimensional structural interaction information into linear information strings that contains a plurality of information blocks; each of which in turn containing a plurality of information units. By assigning to each information unit a calculated value to represent the characteristic of a set of intermolecular interactions occurring at each selected position (i.e., a position on the target molecule at which intermolecular interaction occurs), a SIFt of the target molecule-ligand complex is constructed.