2-(2-naphthylamino)-6-propyl-4(3H)-pyrimidone | 147218-79-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-(2-naphthylamino)-6-propyl-4(3H)-pyrimidone
• 英文别名: 2-(2-Naphthalenylamino)-6-propyl-4(3H)-pyrimidinone；2-(naphthalen-2-ylamino)-4-propyl-1H-pyrimidin-6-one
• CAS: 147218-79-9
• 化学式: C₁₇H₁₇N₃O
• 分子量: 279.341
• InChiKey: LPAYFLRPTZGZBS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  53.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  丙硫氧嘧啶 在 sodium hydroxide 作用下， 以 邻二甲苯 为溶剂， 反应 90.5h， 生成 2-(2-naphthylamino)-6-propyl-4(3H)-pyrimidone
  参考文献：
  名称：

  Molecular recognition of creatinine

  摘要：

  A host-pest system involving derivatives of 2-amino-4(3H)-pyrimidone and creatinine was developed. H-1 NMR and C-13 NMR experiments give evidence of complex formation. A geometry optimization with Gaussian 88 suggests a complex structure in which the 5-membered and the 6-membered heteroring are connected by one long and two shorter hydrogen bonds. The hosts described strongly enhance the extraction of creatinine from its aqueous solution into CH2Cl2 and CDCl3. As the creatinine concentration in the organic solvents may be determined by measuring the changes in the UV spectrum of the hosts upon complexation, derivatives of 2-amino-4(3H)-pyrimidone may eventually be used in optical creatinine sensors.

  DOI：

  10.1016/s0040-4020(01)86262-1