2-thio-6-(1-octylnonadecyl)-4(3H)-pyrimidone | 154163-58-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2-thio-6-(1-octylnonadecyl)-4(3H)-pyrimidone
• CAS: 154163-58-3
• 化学式: C₃₁H₅₈N₂OS
• 分子量: 506.88
• InChiKey: HNERYARMGYDLFB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.54
• 重原子数：
  35.0
• 可旋转键数：
  25.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  45.75
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-thio-6-(1-octylnonadecyl)-4(3H)-pyrimidone 在 氢氧化钾 作用下， 以 乙醇 为溶剂， 反应 29.0h， 生成 2-<5-(4-amino)-acridinylamino>-6-(1-octylnonadecyl)-4(3H)-pyrimidone
  参考文献：
  名称：

  Neutral hosts for the complexation of creatinine

  摘要：

  Three hydrogen bonds are formed between creatinine and derivatives of 2-amino-4(3H)pyrimidone. Changes in the tautomer ratio of the latter upon complexation can be observed by UV spectroscopy. The formation of a further hydrogen bond between creatinine and a 4-aminoacridin-5-yl-amino-substituted 4(3H)pyrimidone seems to be sterically prevented. The properties of three other, quite different compounds assumed to form three hydrogen bonds with creatinine have also been investigated. Dodecyl 4-octadecylallophanate and 2,6-bis(dodecylamino)-pyridine do not associate appreciably with creatinine, which can be explained by the formation of an intramolecular hydrogen bond in the former compound and the lack of tautomerization of the latter. With 6-(1-heptyloctylamino)-2(1H)-pyridone, however, creatinine forms a complex that is almost as stable as those with 2-amino-4(3H)-pyrimidone derivatives.

  DOI：

  10.1016/s0040-4020(01)87238-0
• 作为产物：
  描述：

  硫脲 、 3-oxo-4-octyl-docosanoic acid ethyl ester 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 24.0h， 以52%的产率得到2-thio-6-(1-octylnonadecyl)-4(3H)-pyrimidone
  参考文献：
  名称：

  Neutral hosts for the complexation of creatinine

  摘要：

  Three hydrogen bonds are formed between creatinine and derivatives of 2-amino-4(3H)pyrimidone. Changes in the tautomer ratio of the latter upon complexation can be observed by UV spectroscopy. The formation of a further hydrogen bond between creatinine and a 4-aminoacridin-5-yl-amino-substituted 4(3H)pyrimidone seems to be sterically prevented. The properties of three other, quite different compounds assumed to form three hydrogen bonds with creatinine have also been investigated. Dodecyl 4-octadecylallophanate and 2,6-bis(dodecylamino)-pyridine do not associate appreciably with creatinine, which can be explained by the formation of an intramolecular hydrogen bond in the former compound and the lack of tautomerization of the latter. With 6-(1-heptyloctylamino)-2(1H)-pyridone, however, creatinine forms a complex that is almost as stable as those with 2-amino-4(3H)-pyrimidone derivatives.

  DOI：

  10.1016/s0040-4020(01)87238-0