ethyl 2-(2,4,6-trifluorophenyl)-4-(2-chloro-4-fluorophenyl)-6-(thiomorpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate | 1197054-12-8

• 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: ethyl 2-(2,4,6-trifluorophenyl)-4-(2-chloro-4-fluorophenyl)-6-(thiomorpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
• 英文别名: ethyl 2-(2,4,6-trifluorophenyl)-4-(2-chloro-4-fluorophenyl)-6-(thiomorpholin-1-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate；Ethyl 4-(2-chloro-4-fluorophenyl)-6-(thiomorpholin-4-ylmethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
• CAS: 1197054-12-8
• 化学式: C₂₄H₂₂ClF₄N₃O₂S
• 分子量: 527.97
• InChiKey: NWNQOEASFRZPTJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  35
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  79.2
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2,4,6-三氟苯腈 在 5%-palladium/activated carbon 、 盐酸羟胺 、 氢气 、 sodium acetate 、 potassium carbonate 、 溶剂黄146 作用下， 以 乙醇 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 20.0 ℃ 、202.66 kPa 条件下， 反应 47.0h， 生成 ethyl 2-(2,4,6-trifluorophenyl)-4-(2-chloro-4-fluorophenyl)-6-(thiomorpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
  参考文献：
  名称：

  A new series of HAPs as anti-HBV agents targeting at capsid assembly

  摘要：

  A series of novel Heteroaryldihydropyrimidines (HAPs) derivatives were designed and synthesized as potent inhibitors of HBV capsid assembly. These compounds were prepared from efforts to optimize an earlier series of HAPs, and compounds Mo1, Mo7, Mo8, Mo10, Mo12, and Mo13 demonstrated potent inhibition of HBV DNA replication at submicromolar range.

  DOI：

  10.1016/j.bmcl.2014.07.032

文献信息

• DIHYDROPYRIMIDINE COMPOUNDS AND PREPARATION METHODS, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF
  申请人：Li Song

  公开号：US20120149695A1

  公开（公告）日：2012-06-14

  Disclosed are dihydropyrimidine compounds and preparation methods, pharmaceutical compositions and uses thereof. Specifically, the compounds described herein in general formula (I), or their isomers, pharmaceutically acceptable salts or hydrates are provided, wherein each variable has the meaning as defined in the description. Also provided are a process for preparing the compounds of the general formula (I), the use of the compounds, an isomer thereof, a pharmaceutically acceptable salt thereof or a hydrate thereof as a medicament, in particular as a medicament for the treatment and/or prevention of Hepatitis B.

  本文揭示了二氢嘧啶化合物及其制备方法、药物组合物及其用途。具体地，提供了一般式（I）中描述的化合物，或其异构体、药学上可接受的盐或水合物，其中每个变量的含义如描述中所定义。还提供了制备一般式（I）化合物的方法，以及将这些化合物、其异构体、药学上可接受的盐或水合物用作药物的用途，特别是作为治疗和/或预防乙型肝炎的药物。
• US8802669B2
  申请人：——

  公开号：US8802669B2

  公开（公告）日：2014-08-12