1-benzyl-2-methylthiopyrimidin-4-one | 81560-05-6

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 1-benzyl-2-methylthiopyrimidin-4-one
• 英文别名: 1-Benzyl-2-methylsulfanylpyrimidin-4-one
• CAS: 81560-05-6
• 化学式: C₁₂H₁₂N₂OS
• 分子量: 232.306
• InChiKey: ZWGODZZIUASBFU-UHFFFAOYSA-N

物化性质

• 沸点：
  380.7±35.0 °C(Predicted)
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  58
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-氯-2-甲基苯胺 、 1-benzyl-2-methylthiopyrimidin-4-one 在 溶剂黄146 作用下， 以 叔丁醇 为溶剂， 反应 33.0h， 以46.3%的产率得到1-Benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
  参考文献：
  名称：

  6-MEMBERED HETEROCYCLIC DERIVATIVE AND PHARMACEUTICAL COMPOSITION COMPRISING SAME

  摘要：

  公开号：

  EP3287443B1
• 作为产物：
  描述：

  溴甲苯 、 2-甲硫基-4-嘧啶酮 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以69.4%的产率得到1-benzyl-2-methylthiopyrimidin-4-one
  参考文献：
  名称：

  6-MEMBERED HETEROCYCLIC DERIVATIVE AND PHARMACEUTICAL COMPOSITION COMPRISING SAME

  摘要：

  公开号：

  EP3287443B1

文献信息

• 6-membered heterocyclic derivatives and pharmaceutical composition comprising the same
  申请人：Shionogi & Co., Ltd.

  公开号：US10774051B2

  公开（公告）日：2020-09-15

  A compound represented by Formula (I): wherein or the like Y1 is O or the like; Z1 is C(R4) or N; Z2a is C(R5a) or the like; Z3a is C(R6) or the like; R4, R5a and R6 are each independently a hydrogen atom or the like; R1 is substituted or unsubstituted aromatic carbocyclyl or the like; R2a, R2b, R2c and R2d are each independently a hydrogen atom or the like; X is N(R7a) or the like; R7a is a hydrogen atom or the like; R3 is or the like Ring B is a 6-membered aromatic carbocycle or the like; R9a and R10a are each independently halogen or the like; n is an integer from 1 to 5; m is an integer from 0 to 4; and p1 is an integer from 0 to 3, or a pharmaceutically acceptable salt thereof.

  由式 (I) 代表的化合物： 其中 之类 Y1是O或类似物；Z1是C(R4)或N；Z2a是C(R5a)或类似物；Z3a是C(R6)或类似物；R4、R5a和R6各自独立地是氢原子或类似物；R1是取代或未取代的芳香族碳环或类似物；R2a、R2b、R2c和R2d各自独立地是氢原子或类似物；X是N(R7a)或类似物；R7a是氢原子或类似物；R3是N(R7a)或类似物；R4、R5a和R6各自独立地是氢原子或类似物。 之类 环 B 是 6 元芳香族碳环或类似物；R9a 和 R10a 各自独立地为卤素或类似物；n 是 1 至 5 的整数；m 是 0 至 4 的整数；p1 是 0 至 3 的整数、 或其药学上可接受的盐。
• Alkylated 2- and 4-Thiouracils. Syntheses and HPLC Separations.
  作者：Michel Gacek、Kjell Undheim、Olof Wennerström、Lars Mörch、T. Norin、Donald Wijekoon、Bengt Ulff

  DOI：10.3891/acta.chem.scand.36b-0015

  日期：——
• GACEK, M.;UNDHEIM, K., ACTA CHEM. SCAND., 1982, 36, N 1, 15-18
  作者：GACEK, M.、UNDHEIM, K.

  DOI：——

  日期：——
• 6-MEMBERED HETEROCYCLIC DERIVATIVES AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME
  申请人：Shionogi & Co., Ltd.

  公开号：US20180118694A1

  公开（公告）日：2018-05-03

  A compound represented by Formula (I): wherein or the like Y 1 is O or the like; Z 1 is C(R 4 ) or N; Z 2a is C(R 5a ) or the like; Z 3a is C(R 6 ) or the like; R 4 , R 5a and R 6 are each independently a hydrogen atom or the like; R 1 is substituted or unsubstituted aromatic carbocyclyl or the like; R 2a , R 2b , R 2c and R 2d are each independently a hydrogen atom or the like; X is N(R 7a ) or the like; R 7a is a hydrogen atom or the like; R 3 is or the like Ring B is a 6-membered aromatic carbocycle or the like; R 9a and R 10a are each independently halogen or the like; n is an integer from 1 to 5; m is an integer from 0 to 4; and p1 is an integer from 0 to 3, or a pharmaceutically acceptable salt thereof.