2,4,6-trifluorobenzimidamide acetate | 1005460-16-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,4,6-trifluorobenzimidamide acetate
• 英文别名: 2,4,6-trifluorobenzamidine acetate；acetic acid;2,4,6-trifluorobenzenecarboximidamide
• CAS: 1005460-16-1
• 化学式: C₂H₄O₂*C₇H₅F₃N₂
• 分子量: 234.178
• InChiKey: TWYOGGULUGWQDJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.48
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  87.2
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2,4,6-trifluorobenzimidamide acetate 在 sodium acetate 、 potassium carbonate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 44.0h， 生成 ethyl 2-(2,4,6-trifluorophenyl)-4-(2-chloro-4-fluorophenyl)-6-di(2-hydroxyethyl)aminomethyl-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
• 作为产物：
  描述：

  2,4,6-三氟苯腈 在 5%-palladium/activated carbon 、 盐酸羟胺 、 氢气 、 potassium carbonate 、 溶剂黄146 作用下， 以 二甲基亚砜 为溶剂， 20.0 ℃ 、202.66 kPa 条件下， 反应 3.0h， 生成 2,4,6-trifluorobenzimidamide acetate
  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 Their Uses in Preparation of Medicaments for Treating and Preventing Antiviral Diseases
  申请人：Li Song

  公开号：US20100087448A1

  公开（公告）日：2010-04-08

  The present invention relates to a compound of formula (I) or a pharmaceutically acceptable salt or hydrate thereof, to a process for preparing the compound of formula (I), and to use of the compound of formula (I) or a pharmaceutically acceptable salt or hydrate thereof as a medicament, in particular as a medicament for the treatment and prevention of type B hepatitis.

  本发明涉及一种式（I）的化合物或其药学上可接受的盐或水合物，制备该式（I）化合物的方法，以及将该式（I）的化合物或其药学上可接受的盐或水合物用作药物，特别是用作治疗和预防乙型肝炎的药物。
• 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。
• An Efficient Synthesis of Enantiopure (R)-heteroarylpyrimidine Analogs
  作者：Xiu-Yan Yang、Guang-Qiang Xia、Xiao-Kui Wang、Zhi-Bing Zheng、Dong-Mei Zhao、Guo-Ming Zhao、Song Li

  DOI：10.3390/molecules180911144

  日期：——

  An efficient synthesis of enantiopure (R)-heteroarylpyrimidine analogs is described here, which involves introduction of a chiral group, formation and separation of diasteroisomers and final transformation of an amide to an ester. The absolute configuration of the enantiopure HAPs is confirmed by X-ray analysis of their intermediates.

  本文描述了对映体纯 (R)-杂芳基嘧啶类似物的有效合成，包括引入手性基团、非对映异构体的形成和分离以及酰胺最终转化为酯。对映体纯 HAP 的绝对构型通过其中间体的 X 射线分析得到证实。
• Optically Pure Dihydropyrimidine Compounds and Their Uses for the Preparation of a Medicament for Treatment and Prevention of Viral Diseases
  申请人：Li Song

  公开号：US20100004268A1

  公开（公告）日：2010-01-07

  The present invention relates to an optically pure compound of formula (I) or a pharmaceutically acceptable salt or hydrate thereof, a process for preparing the optically pure compound of formula (I), and use of the optically pure compound of formula (I) or a pharmaceutically acceptable salt or hydrate thereof as a medicament, in particular as a medicament for the treatment and prevention of type B hepatitis.

  本发明涉及公式(I)的光学纯化合物或其药学上可接受的盐或水合物，制备公式(I)的光学纯化合物的方法，以及将公式(I)的光学纯化合物或其药学上可接受的盐或水合物用作药物，特别是用作治疗和预防B型肝炎的药物。
• Dihydropyrimidine compounds and their uses in preparation of medicaments for treating and preventing antiviral diseases
  申请人：Beijing Molecule Science and Technology Co., Ltd.

  公开号：US08168642B2

  公开（公告）日：2012-05-01

  The present invention relates to a compound of formula (I) or a pharmaceutically acceptable salt or hydrate thereof, to a process for preparing the compound of formula (I), and to use of the compound of formula (I) or a pharmaceutically acceptable salt or hydrate thereof as a medicament, in particular as a medicament for the treatment and prevention of type B hepatitis.

  本发明涉及式（I）的化合物或其药学上可接受的盐或水合物，制备式（I）的化合物的方法，以及将式（I）的化合物或其药学上可接受的盐或水合物用作药物，特别是用作治疗和预防B型肝炎的药物。