5-Cyano-1-(4-methylphenyl)-4-(methylthio)-2-[4-(methylthio)phenyl]-6-oxo-1,6-dihydropyrimidine | 613663-83-5

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 5-Cyano-1-(4-methylphenyl)-4-(methylthio)-2-[4-(methylthio)phenyl]-6-oxo-1,6-dihydropyrimidine
• 英文别名: 5-cyano-1-(4-methylphenyl)-4-methylthio-2-(4-methylthio-phenyl)-1,6-dihydro-pyrimidin-6-one；5-cyano-1-(4-methylphenyl)-4-methylthio-2-(4-methylthiophenyl)-1,6-dihydro-pyrimidin-6-one；1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
• CAS: 613663-83-5
• 化学式: C₂₀H₁₇N₃OS₂
• 分子量: 379.506
• InChiKey: TWQIUCYXICDLFR-UHFFFAOYSA-N

物化性质

• 沸点：
  521.0±60.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  107
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-Cyano-1-(4-methylphenyl)-4-(methylthio)-2-[4-(methylthio)phenyl]-6-oxo-1,6-dihydropyrimidine 在 乙醇 、 potassium carbonate 作用下， 反应 5.0h， 以80.8%的产率得到N-[(1E)-2-Cyano-3-[(4-methylphenyl)amino]-1-(methylthio)-3-oxoprop-1-en-1-yl]-4-(methylthio)benzamide
  参考文献：
  名称：

  Novel pyrimidine carboxamides

  摘要：

  本发明涉及一般式(I)的新化合物，它们的衍生物、类似物、互变异构体、立体异构体、多晶形态、水合物、溶剂化物、药学上可接受的盐和组合物、它们的代谢物和前药。本发明更特别地涉及一般式(I)的新嘧啶羧酰胺。还包括一种预防或治疗疼痛障碍、免疫性疾病、炎症、类风湿性关节炎、骨质疏松症、多发性骨髓瘤、葡萄膜炎、急性和慢性髓性白血病、缺血性心脏病、动脉硬化、癌症、缺血性细胞损伤、胰岛素β细胞破坏、骨关节炎、类风湿脊柱炎、痛风性关节炎、炎症性肠病、成人呼吸窘迫综合症(ARDS)、牛皮癣、克罗恩病、过敏性鼻炎、溃疡性结肠炎、过敏性休克、接触性皮炎、肌肉退化、消瘦症、哮喘、骨吸收疾病、缺血再灌注损伤、脑外伤、多发性硬化症、败血症、脓毒性休克、毒性休克综合症、发热和肌痛等哺乳动物感染的方法，包括给予上述一般式(I)化合物的有效量。

  公开号：

  US20070072876A1
• 作为产物：
  描述：

  N-(4-methylphenyl)-4-(methylthio)benzenecarboximidamide 、 3,3-双(甲硫基)-2-氰基丙烯酸乙酯 以46%的产率得到5-Cyano-1-(4-methylphenyl)-4-(methylthio)-2-[4-(methylthio)phenyl]-6-oxo-1,6-dihydropyrimidine
  参考文献：
  名称：

  Novel pyrimidone derivatives

  摘要：

  本发明涉及一般式（I）的新型嘧啶酮衍生物，它们的衍生物、类似物、互变异构体、立体异构体、多晶形态、水合物、溶剂合物、药学上可接受的盐以及含有它们的药学上可接受的组合物。本发明更具体地提供了一般式（I）的新型嘧啶酮衍生物及其制备方法。

  公开号：

  US20030225075A1

文献信息

• Novel pyrimidon derivatives
  申请人：Orchid Chemical & Pharmaceuticals Limited

  公开号：US20040259891A1

  公开（公告）日：2004-12-23

  The present invention relates to novel pyrimidones of the general formula (I), their derivatives, their analogs, their tautomeric forms, their stereoisomers, their polymorphs, their hydrates, their solvates, their pharmaceutically acceptable salts and pharmaceutically acceptable compositions containing them. The present invention more particularly novel pyrimidones of the general formula (I). 1

  本发明涉及一种新的嘧啶酮，其通式为(I)，它们的衍生物、类似物、互变异构体、立体异构体、多晶形态、水合物、溶剂合物、药用盐及含有它们的药用成分。本发明更具体地涉及通式(I)的新嘧啶酮。
• Pyrimidone derivatives
  申请人：Bexel Pharmaceuticals Inc.

  公开号：US07365069B2

  公开（公告）日：2008-04-29

  The present invention relates to novel pyrimidones of the general formula (I), their derivatives, their analogs, their tautomeric forms, their stereoisomers, their polymorphs, their hydrates, their solvates, their pharmaceutically acceptable salts and pharmaceutically acceptable compositions containing them. The present invention more particularly novel pyrimidones of the general formula (I)

  本发明涉及一种新的嘧啶酮，其一般式为（I），其衍生物，类似物，互变异构体，立体异构体，多晶形态，水合物，溶剂化物，药学上可接受的盐以及含有它们的药学上可接受的组合物。本发明更具体地涉及一种新的嘧啶酮，其一般式为（I）。
• Pyrimidine carboxamides
  申请人：Orchid Research Laboratories Ltd.

  公开号：US07759350B2

  公开（公告）日：2010-07-20

  The present invention relates to novel compounds of the general formula (I), their derivatives, their analogs, their tautomeric forms, their stereoisomers, their polymorphs, their hydrates, their solvates, their pharmaceutically acceptable salts and compositions, their metabolites and prodrugs thereof. The present invention more particularly relates to novel pyrimidine carboxamides of the general formula (I). Also included is a method of prophylaxis or treatment of a pain disorder, immunological diseases, inflammation, rheumatoid arthritis; osteoporosis; multiple myeloma; uveititis; acute and chronic myelogenous leukemia; ischemic heart disease; atherosclerosis; cancer; ischemic-induced cell damage; pancreatic beta cell destruction; osteoarthritis; rheumatoid spondylitis; gouty arthritis; inflammatory bowel disease; adult respiratory distress syndrome (ARDS); psoriasis; Crohn's disease; allergic rhinitis; ulcerative colitis; anaphylaxis; contact dermatitis; muscle degeneration; cachexia; asthma; bone resorption diseases; ischemia reperfusion injury; brain trauma; multiple sclerosis; sepsis; septic shock; toxic shock syndrome; fever, and myalgias due to infection in a mammal comprising administering an effective amount of a compound of formula (I) as described above.

  本发明涉及一般式（I）的新化合物及其衍生物、类似物、互变异构体、立体异构体、多晶形态、水合物、溶剂合物、药学上可接受的盐和组合物、其代谢物和前药。本发明更特别地涉及一般式（I）的新嘧啶羧酰胺。还包括一种预防或治疗疼痛障碍、免疫性疾病、炎症、类风湿性关节炎、骨质疏松症、多发性骨髓瘤、葡萄膜炎、急性和慢性髓性白血病、缺血性心脏病、动脉粥样硬化、癌症、缺血性诱导的细胞损伤、胰岛β细胞破坏、骨关节炎、类风湿脊柱炎、痛风性关节炎、炎症性肠病、成人呼吸窘迫综合症（ARDS）、银屑病、克罗恩病、过敏性鼻炎、溃疡性结肠炎、过敏性休克、接触性皮炎、肌肉退化、消瘦、哮喘、骨吸收病、缺血再灌注损伤、脑外伤、多发性硬化症、败血症、感染引起的肌痛的方法，其中包括将一种上述公式（I）的化合物的有效量给哺乳动物。
• Novel Pyrazolopyrimidinone Derivatives
  申请人：Tadiparthi Ravikumar

  公开号：US20090163521A1

  公开（公告）日：2009-06-25

  The present invention relates to novel pyrazolopyrimidinones of the general formula (I), their derivatives, their analogs, their pharmaceutically acceptable salts and pharmaceutically acceptable compositions containing them. The present invention more particularly provides novel pyrazolopyrimidinones derivatives of the general formula (I).

  本发明涉及一种新型的吡唑嘧啶酮，其一般式为(I)，其衍生物、类似物、药学上可接受的盐及含有它们的药学上可接受的组成物。本发明更特别地提供了一种新型的一般式(I)的吡唑嘧啶酮衍生物。
• WO2007/655
  申请人：——

  公开号：——

  公开（公告）日：——