2-{[3-chloro-2-(4-methylphenylsulfanyl)propyl]-sulfanyl}pyrido[3,4-d]pyrimidin-4(3H)-one | 1619226-98-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: 2-{[3-chloro-2-(4-methylphenylsulfanyl)propyl]-sulfanyl}pyrido[3,4-d]pyrimidin-4(3H)-one
• 英文别名: 2-[3-chloro-2-(4-methylphenyl)sulfanylpropyl]sulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one
• CAS: 1619226-98-0
• 化学式: C₁₇H₁₆ClN₃OS₂
• 分子量: 377.919
• InChiKey: VKWXRHFDDDTGLG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  105
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-{[3-chloro-2-(4-methylphenylsulfanyl)propyl]-sulfanyl}pyrido[3,4-d]pyrimidin-4(3H)-one 在 sodium acetate 作用下， 以 二甲基亚砜 为溶剂， 反应 1.5h， 以60%的产率得到3-(4-methylphenylsulfanyl)-3,4-dihydro-2H,6H-pyrido[3',4':4,5]pyrimido[2,1-b][1,3]thiazin-6-one
  参考文献：
  名称：

  Fused pyrimidine systems: XIV. Reaction of 2-alkenyl(alkynyl)sulfanylpyrido[3,4-d]pyrimidin-4(3H)-ones with arylsulfanyl chlorides

  摘要：

  2-Allylsulfanylpyrido[3,4-d]pyrimidin-4(3H)-one reacted with arylsulfanyl chlorides in chloroform to give addition products to the exocyclic double bond, which were converted into linearly fused arylsulfanylthiazinopyridopyrimidines by the action of sodium acetate. The reactions of 2-allyl(cinnamyl, propargyl)sulfanylpyrido[3,4-d]pyrimidin-4(3H)-ones with arylsulfanyl chlorides in the presence of an equimolar amount of lithium perchlorate afforded angularly fused arylsulfanylmethylthiazolo- and -thiazinopyridopyrimidines.

  DOI：

  10.1134/s1070428014060189
• 作为产物：
  描述：

  4-甲基苯硫氯 、 2-(allylsulfanyl)pyrido[3,4-d]pyrimidin-4(3H)-one 以 氯仿 为溶剂， 反应 12.0h， 以52%的产率得到2-{[3-chloro-2-(4-methylphenylsulfanyl)propyl]-sulfanyl}pyrido[3,4-d]pyrimidin-4(3H)-one
  参考文献：
  名称：

  Fused pyrimidine systems: XIV. Reaction of 2-alkenyl(alkynyl)sulfanylpyrido[3,4-d]pyrimidin-4(3H)-ones with arylsulfanyl chlorides

  摘要：

  2-Allylsulfanylpyrido[3,4-d]pyrimidin-4(3H)-one reacted with arylsulfanyl chlorides in chloroform to give addition products to the exocyclic double bond, which were converted into linearly fused arylsulfanylthiazinopyridopyrimidines by the action of sodium acetate. The reactions of 2-allyl(cinnamyl, propargyl)sulfanylpyrido[3,4-d]pyrimidin-4(3H)-ones with arylsulfanyl chlorides in the presence of an equimolar amount of lithium perchlorate afforded angularly fused arylsulfanylmethylthiazolo- and -thiazinopyridopyrimidines.

  DOI：

  10.1134/s1070428014060189