4-(3-氯苯基)-1,2,3,4-四氢-6-甲基-2-氧代-5-嘧啶羧酸 | 314000-19-6

• 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: 4-(3-氯苯基)-1,2,3,4-四氢-6-甲基-2-氧代-5-嘧啶羧酸
• 英文名称: 4-(3-chlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• 英文别名: 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
• CAS: 314000-19-6
• 化学式: C₁₂H₁₁ClN₂O₃
• 分子量: 266.684
• InChiKey: XXGPRVFYTRGXSG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  78.4
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 海关编码：
  2933599090

反应信息

• 作为反应物：
  描述：

  N-(3-氨丙基)吗啉 、 4-(3-氯苯基)-1,2,3,4-四氢-6-甲基-2-氧代-5-嘧啶羧酸 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-(3-chlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (3-morpholine-4-yl-propyl) amide
  参考文献：
  名称：

  Dihydropyrimidine compounds and compositions containing the same

  摘要：

  二氢嘧啶衍生物具有以下结构式或其类似物具有选择性N型钙通道拮抗活性，并且它们被用作参与N型钙通道的各种疾病的治疗药物。

  公开号：

  US20020143023A1
• 作为产物：
  描述：

  benzyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate 在 palladium-carbon 作用下， 以 乙酸乙酯 为溶剂， 生成 4-(3-氯苯基)-1,2,3,4-四氢-6-甲基-2-氧代-5-嘧啶羧酸
  参考文献：
  名称：

  Dihydropyrimidine compounds and compositions containing the same

  摘要：

  二氢嘧啶衍生物具有以下结构式或其类似物具有选择性N型钙通道拮抗活性，并且它们被用作参与N型钙通道的各种疾病的治疗药物。

  公开号：

  US20020143023A1

文献信息

• DIHYDROPYRIMIDINE DERIVATIVES
  申请人：Ajinomoto Co., Inc.

  公开号：EP1193259A1

  公开（公告）日：2002-04-03

  Dihydropyrimidine derivatives of the following formula or analogs thereof have selective N-type calcium channel antagonistic activity, and they are used as therapeutic agents for various diseases participating in the N-type calcium channels.

  下式中的二氢嘧啶衍生物或其类似物具有选择性的 N 型钙通道拮抗活性，可用作治疗参与 N 型钙通道的各种疾病的药物。
• Targeting Dormant Tuberculosis Bacilli: Results for Molecules with a Novel Pyrimidone Scaffold
  作者：Rohit R. Joshi、Avinash Barchha、Vijay M. Khedkar、Raghuvir R. S. Pissurlenkar、Sampa Sarkar、Dhiman Sarkar、Rohini R. Joshi、Ramesh A. Joshi、Anamik K. Shah、Evans C. Coutinho

  DOI：10.1111/cbdd.12373

  日期：2015.2

  Our inability to completely control TB has been due in part to the presence of dormant mycobacteria. This also renders drug regimens ineffective and is the prime cause of the appearance of drug‐resistant strains. In continuation of our efforts to develop novel antitubercular agents that especially target dormant mycobacteria, a set of 55 new compounds belonging to the pyrimidone class were designed on the basis of CoMFA and CoMSIA studies, and these were synthesized and subsequently tested against both the dormant and virulent BCG strain of M. tuberculosis. Some novel compounds have been identified which selectively inhibit the dormant tuberculosis bacilli with significantly low IC50 values. This study reports the second molecule after TMC‐207, having the ability to inhibit tuberculosis bacilli exclusively in its dormant phase. The synthesis was accomplished by a modified multicomponent Biginelli reaction. A classification model was generated using the binary QSAR approach – recursive partitioning (RP) to identify structural characteristics related to the activity. Physicochemical, structural, topological, connectivity indices, and E‐state key descriptors were used for generation of the decision tree. The decision tree could provide insights into structure–activity relationships that will guide the design of more potent inhibitors.
• US6855716B2
  申请人：——

  公开号：US6855716B2

  公开（公告）日：2005-02-15
• Dihydropyrimidine compounds and compositions containing the same
  申请人：AJINOMOTO CO. INC

  公开号：US20020143023A1

  公开（公告）日：2002-10-03

  Dihydropyrimidine derivatives of the following formula or analogs thereof have selective N-type calcium channel antagonistic activity, and they are used as therapeutic agents for various diseases participating in the N-type calcium channels. 1

  二氢嘧啶衍生物具有以下结构式或其类似物具有选择性N型钙通道拮抗活性，并且它们被用作参与N型钙通道的各种疾病的治疗药物。