3-{[Ethyl-(6-oxo-1,6-dihydro-pyridin-2-yl)-amino]-methyl}-6-methyl-1H-pyridin-2-one | 132959-22-9

• 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-{[Ethyl-(6-oxo-1,6-dihydro-pyridin-2-yl)-amino]-methyl}-6-methyl-1H-pyridin-2-one
• CAS: 132959-22-9
• 化学式: C₁₄H₁₇N₃O₂
• 分子量: 259.308
• InChiKey: SKYFRNLKIIYYKB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  19.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  68.96
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  6-Methyl-3-[(6-oxo-1,6-dihydro-pyridin-2-ylamino)-methyl]-1H-pyridin-2-one 在 4-二甲氨基吡啶 作用下， 以 吡啶 为溶剂， 生成 3-{[Ethyl-(6-oxo-1,6-dihydro-pyridin-2-yl)-amino]-methyl}-6-methyl-1H-pyridin-2-one
  参考文献：
  名称：

  Use of hydrogen bonds to control molecular aggregation. Association of dipyridones joined by flexible spacers

  摘要：

  Flexible dipyridone 1, which incorporates an extensive, self-complementary pattern of hydrogen-bond donors and acceptors, exists largely as an antiparallel dimer at 0.0016 M in CHCl3 at 25-degrees-C. In the solid state, however, dipyridone 1 prefers a polymeric motif with an intramolecular hydrogen bond. We propose that the structure formed in solution is dimer 5 joined by four intermolecular hydrogen bonds or dimer 6 held together by two intermolecular hydrogen bonds strengthened by the cooperative effect of two intramolecular hydrogen bonds.

  DOI：

  10.1021/jo00007a007