2-[[3,5-dimethyl-1-(2-thiazolyl)-1H-pyrazol-4-yl]methyl]-3-[[(4S)-4-hydroxy-4-methyl-2-isoxazolidinyl]carbonyl]-5-methyl-7-(1-methylethyl)thieno[2,3-d]pyridazin-4(5H)-one | 733745-30-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: 2-[[3,5-dimethyl-1-(2-thiazolyl)-1H-pyrazol-4-yl]methyl]-3-[[(4S)-4-hydroxy-4-methyl-2-isoxazolidinyl]carbonyl]-5-methyl-7-(1-methylethyl)thieno[2,3-d]pyridazin-4(5H)-one
• 英文别名: 2-[[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]methyl]-3-[(4S)-4-hydroxy-4-methyl-1,2-oxazolidine-2-carbonyl]-5-methyl-7-propan-2-ylthieno[2,3-d]pyridazin-4-one
• CAS: 733745-30-7
• 化学式: C₂₄H₂₈N₆O₄S₂
• 分子量: 528.656
• InChiKey: YPRAIPIHKGOOIK-DEOSSOPVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  36
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  170
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2-溴噻唑 、 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[[(4S)-4-hydroxy-4-methyl-2-isoxazolidinyl]carbonyl]-5-methyl-7-(1-methylethyl)thieno[2,3-d]pyridazin-4(5H)-one 在 copper(l) iodide 、 trans-1,2-cyclohexanediamine 作用下， 以 1,4-二氧六环 为溶剂， 反应 72.0h， 生成 2-[[3,5-dimethyl-1-(2-thiazolyl)-1H-pyrazol-4-yl]methyl]-3-[[(4S)-4-hydroxy-4-methyl-2-isoxazolidinyl]carbonyl]-5-methyl-7-(1-methylethyl)thieno[2,3-d]pyridazin-4(5H)-one
  参考文献：
  名称：

  [EN] NOVEL COMPOUNDS
  [FR] NOUVEAUX COMPOSES

  摘要：

  该发明涉及式(I)的噻吩吡啶酮化合物：其中：R1为C1-6烷基，C2-6烯基或C3-6环烷基，可选地被C1-6烷基取代，上述每种基团可选地被一个或多个卤素原子取代；R2为C1-6烷基；R3为CO-G或SO2-G基团，其中G为含氮原子的5-或6-成员环，并且紧邻氮原子的第二杂原子为氧或硫，并且可选地被高达3个羟基和C1-4烷基基团中的一个或多个取代；Q为CR5R6，其中R5和R6如规范中定义；R4为含有0-4个独立选择的氮、氧和硫杂原子的5-至10-成员单环或双环芳香环系统，该环系统可按规范中描述的方式取代，并且其药学上可接受的盐和溶剂化合物。还描述了它们的制备方法、含有它们的药物组合物以及它们在治疗中的应用，特别是在调节自身免疫疾病方面的应用。

  公开号：

  WO2004065393A1

文献信息

• Novel compounds
  申请人：Cooper Edward Martin

  公开号：US20060223809A1

  公开（公告）日：2006-10-05

  The invention relates to thienopyridazinones of formula (I): wherein: R 1 is C 1-6 alkyl, C 2-6 alkenyl or C 3-6 cycloalkyl which is optionally substituted by C 1-6 alkyl, each of the above being optionally substituted by one or more halogen atoms; R 2 is C 1-6 alkyl; R 3 is a group CO-G or SO 2 -G where G is a 5- or 6-membered ring containing a nitrogen atom and a second heteroatom selected from oxygen and sulphur adjacent to the nitrogen, and optionally substituted by up to 3 groups selected from hydroxyl and C 1-4 alkyl; Q is CR 5 R 6 where R 5 and R 6 are as defined in the specification; and R 4 is a 5- to 10-membered mono- or bi-cyclic aromatic ring system, containing 0 to 4 heteroatoms independently selected from nitrogen, oxygen and sulphur, the ring system being optionally substituted as described in the specification, and pharmaceutically acceptable salts and solvates thereof. Processes for their preparation, pharmaceutical compositions containing them and their use in therapy, in particular in the modulation of autoimmune disease are also described.

  本发明涉及式(I)的噻吩并吡嗪酮：其中：R1是C1-6烷基，C2-6烯基或C3-6环烷基，可选地被C1-6烷基取代，上述每种基团可选地被一个或多个卤素原子取代；R2是C1-6烷基；R3是一个CO-G或SO2-G基团，其中G是一个含有氮原子和第二个异原子，所述异原子选自氧和硫的5-或6-成员环，并可选地被最多3个羟基和C1-4烷基中的一种或多种基团取代；Q是CR5R6，其中R5和R6如说明书中定义；R4是一个5-到10-成员的单环或双环芳香环系统，独立地选自氮、氧和硫，该环系统可选地被如说明书中所述取代，以及其药学上可接受的盐和溶剂化合物。还描述了它们的制备过程、含有它们的制药组合物以及它们在治疗中的使用，特别是在自身免疫性疾病的调节中的使用。
• THIENOPYRIDAZINONE DERIVATIVE AS MODULATORS OF AUTOIMMUNE DISEASES
  申请人：AstraZeneca AB

  公开号：EP1587809B1

  公开（公告）日：2007-10-10
• [EN] NOVEL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSES
  申请人：ASTRAZENECA AB

  公开号：WO2004065393A1

  公开（公告）日：2004-08-05

  The invention relates to thienopyridazinones of formula (I): wherein: R1 is C1-6 alkyl, C2-6 alkenyl or C3-6 cycloalkyl which is optionally substituted by C1-6 alkyl, each of the above being optionally substituted by one or more halogen atoms; R2 is C1-6 alkyl; R3 is a group CO-G or SO2-G where G is a 5- or 6-membered ring containing a nitrogen atom and a second heteroatom selected from oxygen and sulphur adjacent to the nitrogen, and optionally substituted by up to 3 groups selected from hydroxyl and C1-4 alkyl; Q is CR5R6 where R5 and R6 are as defined in the specification; and R4 is a 5- to 10-membered mono- or bi-cyclic aromatic ring system, containing 0 to 4 heteroatoms independently selected from nitrogen, oxygen and sulphur, the ring system being optionally substituted as described in the specification, and pharmaceutically acceptable salts and solvates thereof. Processes for their preparation, pharmaceutical compositions containing them and their use in therapy, in particular in the modulation of autoimmune disease are also described.

  该发明涉及式(I)的噻吩吡啶酮化合物：其中：R1为C1-6烷基，C2-6烯基或C3-6环烷基，可选地被C1-6烷基取代，上述每种基团可选地被一个或多个卤素原子取代；R2为C1-6烷基；R3为CO-G或SO2-G基团，其中G为含氮原子的5-或6-成员环，并且紧邻氮原子的第二杂原子为氧或硫，并且可选地被高达3个羟基和C1-4烷基基团中的一个或多个取代；Q为CR5R6，其中R5和R6如规范中定义；R4为含有0-4个独立选择的氮、氧和硫杂原子的5-至10-成员单环或双环芳香环系统，该环系统可按规范中描述的方式取代，并且其药学上可接受的盐和溶剂化合物。还描述了它们的制备方法、含有它们的药物组合物以及它们在治疗中的应用，特别是在调节自身免疫疾病方面的应用。