(S)-2-[[6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydro-3-methyl-1-(1-methylethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]carbonyl]-4-isoxazolidinol | 496792-57-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并嘧啶酮衍生物
• 英文名称: (S)-2-[[6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydro-3-methyl-1-(1-methylethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]carbonyl]-4-isoxazolidinol
• 英文别名: 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-propan-2-ylthieno[2,3-d]pyrimidine-2,4-dione
• CAS: 496792-57-5
• 化学式: C₂₀H₂₅N₅O₅S
• 分子量: 447.515
• InChiKey: PYLXXPJXPHUENG-LBPRGKRZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  147
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-溴噻唑 、 (S)-2-[[6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydro-3-methyl-1-(1-methylethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]carbonyl]-4-isoxazolidinol 在 copper(l) iodide trans-1,2-Diaminocyclohexane 、 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 反应 24.0h， 生成 (S)-2-[[6-[[3,5-dimethyl-1-(2-thiazolyl)-1H-pyrazol-4-yl]methyl]-1,2,3,4-tetrahydro-3-methyl-1-(1-methylethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]carbonyl]-4-isoxazolidinol
  参考文献：
  名称：

  [EN] THIENOPYRIDAZINONES AND THEIR USE IN MODULATION OF AUTOIMMUNE DISEASE
  [FR] THIENOPYRIDAZINONES ET LEUR UTILISATION POUR LA MODULATION D'UNE MALADIE AUTO-IMMUNE

  摘要：

  本发明涉及公式（I）的噻吩吡啶酮化合物，其中：R1、R2和Q如规范中所定义，而Ar和Ar2选自某些芳香环系统，这些环系统可以选择性地被取代，如规范中所定义。还描述和声明了制备公式（I）化合物的过程，包含它们的制药组合物以及它们在治疗中的应用。

  公开号：

  WO2004065395A1

文献信息

• Thienopyrimidinediones and their use in the modulation of autoimmune disease
  申请人：——

  公开号：US20040254198A1

  公开（公告）日：2004-12-16

  The invention relates to a compound of formula (1); wherein: R 1 and R 2 each independently represent a C 1-6 alkyl, C 3-6 alkenyl, C 3-6 cycloalkyl C 1-3 alkyl or C 3-6 cycloalkyl; each of which may be optionally substituted by 1 to 3 halogen atoms; R 3 is isoxyzolidin-2-ylcarbonyl or tetrahydroisoxazin-2-ylcarbonyl wherein each ring is optionally substituted by one hydroxy group; Q is CO— or C(R 4 )(R 5 )—(wherein R 4 is a hydrogen atom or C 1-4 alkyl and R 5 is a hydrogen atom or hydroxy group); Ar is a 5- to 10-membered aromatic ring system wherein up to 4 ring atoms may be heteroatoms independently selected from nitrogen, oxygen and sulphur, the ring system being optionally substituted by one or more substituents as defined in the specification. It also relates to methods of preparing, pharmaceutical compositions containing and methods of using the compound of the formula (1), particularly in the modulation of autoimmune disease. 1

  本发明涉及一种式子(1)的化合物; 其中：R1和R2各自独立地表示C1-6烷基，C3-6烯基，C3-6环烷基，C1-3烷基或C3-6环烷基; 每个基团可能被1至3个卤素原子取代; R3是异噁唑啉-2-基甲酰基或四氢异噁唑啉-2-基甲酰基，其中每个环可能被一个羟基取代; Q是CO-或C（R4）（R5）-（其中R4是氢原子或C1-4烷基，R5是氢原子或羟基）; Ar是一个5-至10-成员的芳香环系统，其中最多4个环原子可以独立地选自氮，氧和硫，该环系统可能被一个或多个定义在说明书中的取代基取代。它还涉及制备，含有该式（1）化合物的制药组合物以及使用该化合物的方法，特别是在自身免疫性疾病的调节中使用。
• THIENOPYRIMIDINEDIONES AND THEIR USE IN MODULATION OF AUTOIMMUNE DISEASE
  申请人：Guile Simon David

  公开号：US20080221131A1

  公开（公告）日：2008-09-11

  The invention relates to thienopyrimidinediones of formula (I): in which R 1 , R 2 , Q are as defined in the specification, and Ar and Ar 2 are selected from certain aromatic ring systems which may be optionally substituted, as defined in the specification. Processes for the preparation of compounds of formula (I), pharmaceutical compositions containing them and their use in therapy are also described.

  本发明涉及式(I)的噻唑嘧啶二酮化合物：其中R1，R2，Q如规范中所定义，Ar和Ar2选自某些芳香环系统，可以是可选取代的，如规范中所定义。还描述了制备式(I)化合物的过程，包含它们的制药组合物以及它们在治疗中的应用。
• THIENOPYRIMIDINEDIONES AND THEIR USE IN THE MODULATION OF AUTOIMMUNE DISEASE
  申请人：AstraZeneca AB

  公开号：EP1414825B1

  公开（公告）日：2007-09-26
• Thienopyrimidinediones and Their Use in the Modulation of Autoimmune Disease
  申请人：Reynolds Rachel Heulwen

  公开号：US20080207642A1

  公开（公告）日：2008-08-28

  The invention relates to a compound of formula (1): in which R 1 and R 2 each independently represent a C 1-6 alkyl, C 3-6 alkenyl, C 3-6 cycloalkylC 1-3 alkyl or C 3-6 cycloalkyl; each of which is optionally substituted by 1 to 3 halogen atoms; R 3 is isoxazolidin-2-ylcarbonyl or tetrahydroisoxazin-2-ylcarbonyl wherein each ring is optionally substituted by one hydroxy group; Q is —CO— or —C(R 4 )(R 5 )— in which R 4 is a hydrogen atom or C 1-4 alkyl and R 5 is a hydrogen atom or hydroxy group; and Ar is a 5- to 10-membered aromatic ring system in which up to 4 ring atoms may be heteroatoms independently selected from the group consisting of nitrogen, oxygen and sulphur, the ring system being optionally substituted by one or more substituents as defined in the specification. It also relates to methods of preparing, pharmaceutical compositions containing and methods of using the compound of the formula (1), particularly in the modulation of autoimmune disease.
• US7384950B2
  申请人：——

  公开号：US7384950B2

  公开（公告）日：2008-06-10