5-Bromo-3-methyl-1-(2-methylpropyl)-6-[2-(trifluoromethyl)benzoyl]-thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione | 372162-74-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-Bromo-3-methyl-1-(2-methylpropyl)-6-[2-(trifluoromethyl)benzoyl]-thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
• 英文别名: 5-Bromo-3-methyl-1-(2-methylpropyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione；5-bromo-3-methyl-1-(2-methylpropyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione
• CAS: 372162-74-8
• 化学式: C₁₉H₁₆BrF₃N₂O₃S
• 分子量: 489.313
• InChiKey: CEYRCUMCKQYAEG-UHFFFAOYSA-N

物化性质

• 沸点：
  589.9±60.0 °C(Predicted)
• 密度：
  1.530±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  85.9
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  5-Bromo-3-methyl-1-(2-methylpropyl)-6-[2-(trifluoromethyl)benzoyl]-thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione 在 三乙基硅烷 、 sodium tetrahydroborate 、 potassium carbonate 、 三氟乙酸 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 5-ethylsulfanyl-1-isobutyl-3-methyl-6-(2-trifluoromethyl-benzyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione
  参考文献：
  名称：

  Potent blockers of the monocarboxylate transporter MCT1: Novel immunomodulatory compounds

  摘要：

  A novel series of potent blockers of the monocarboxylate transporter, MCT1, is disclosed. From very potent but lipophilic lead compounds, systematic changes to all parts of the molecule, targeting reduction in log D, afforded compounds with significantly improved overall properties. These Compounds show potent immunomodulatory activity. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.024
• 作为产物：
  描述：

  3-methyl-1-(2-methylpropyl)-thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione 在 N-甲基吲哚酮 、 四丙基高钌酸铵 、 溴 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 5-Bromo-3-methyl-1-(2-methylpropyl)-6-[2-(trifluoromethyl)benzoyl]-thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
  参考文献：
  名称：

  Potent blockers of the monocarboxylate transporter MCT1: Novel immunomodulatory compounds

  摘要：

  A novel series of potent blockers of the monocarboxylate transporter, MCT1, is disclosed. From very potent but lipophilic lead compounds, systematic changes to all parts of the molecule, targeting reduction in log D, afforded compounds with significantly improved overall properties. These Compounds show potent immunomodulatory activity. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.024

文献信息

• Thieno[2,3-d]pyrimidinediones and their use as pharmaceuticals
  申请人：——

  公开号：US20040014634A1

  公开（公告）日：2004-01-22

  The invention provides thieno[2,3-d]pyrimidinediones of general formula (I), wherein R, R 1 , R 2 and R 3 are as defined in the specification, processes for their production, pharmaceutical compositions containing them and their use in therapy. 1

  这项发明提供了通式（I）中的噻吩[2,3-d]嘧啶二酮，其中R、R1、R2和R3如规范中定义，其生产方法，含有它们的药物组合物以及它们在治疗中的用途。
• THIENO 2,3-d]PYRIMIDINEDIONES AND THEIR USE AS PHARMACEUTICALS
  申请人：AstraZeneca AB

  公开号：EP1280806B1

  公开（公告）日：2004-08-04