5-乙基-2,3-二氢-5-(3-甲基-2-丁烯基)-2-硫代-4,6(1H,5H)-嘧啶二酮 | 66968-74-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 5-乙基-2,3-二氢-5-(3-甲基-2-丁烯基)-2-硫代-4,6(1H,5H)-嘧啶二酮
• 英文名称: 5-ethyl-5-(3-methylbuten-2-yl)-2-thiobarbituric acid
• 英文别名: 5-ethyl-5-(3-methyl-but-2-enyl)-2-thio-barbituric acid；5-Aethyl-5-(3-methyl-but-2-enyl)-2-thio-barbitursaeure；5-Ethyl-5-(3-methyl-2-butenyl)-2-thiobarbituric acid；5-ethyl-5-(3-methylbut-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• CAS: 66968-74-9
• 化学式: C₁₁H₁₆N₂O₂S
• 分子量: 240.326
• InChiKey: APXKKHKGOFZXKH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  59.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-乙基-2,3-二氢-5-(3-甲基-2-丁烯基)-2-硫代-4,6(1H,5H)-嘧啶二酮 在 盐酸 、 氢溴酸 作用下， 反应 12.5h， 生成 5-ethyl-5-(3-hydroxy-3-methylbutyl)-2-thiobarbituric acid
  参考文献：
  名称：

  Competition between two metabolic pathways: oxidation and desulfuration in the thiobarbiturate series

  摘要：

  In order to study the competition between hepatic hydroxylation and desulfuration in the thiobarbiturate series, two compounds bearing a branched side chain with a tertiary carbon atom in position omega-1 were administered to rats over about one week, Urine and faeces were collected and extracted. The metabolites isolated were identified. It was shown that desulfuration was not the major metabolic pathway, and that, when it took place, it remained a minor process and was accompanied by gamma-hydroxylation into a tertiary alcohol.

  DOI：

  10.1016/0223-5234(96)88296-1
• 作为产物：
  描述：

  diethyl 2-ethyl-2-(3-methylbuten-2-yl)malonate 、 硫脲 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 以60%的产率得到5-乙基-2,3-二氢-5-(3-甲基-2-丁烯基)-2-硫代-4,6(1H,5H)-嘧啶二酮
  参考文献：
  名称：

  Competition between two metabolic pathways: oxidation and desulfuration in the thiobarbiturate series

  摘要：

  In order to study the competition between hepatic hydroxylation and desulfuration in the thiobarbiturate series, two compounds bearing a branched side chain with a tertiary carbon atom in position omega-1 were administered to rats over about one week, Urine and faeces were collected and extracted. The metabolites isolated were identified. It was shown that desulfuration was not the major metabolic pathway, and that, when it took place, it remained a minor process and was accompanied by gamma-hydroxylation into a tertiary alcohol.

  DOI：

  10.1016/0223-5234(96)88296-1