trifluoro-methanesulfonic acid 3-[6-ethyl-1-(2-methoxy-1-methyl-ethyl)-3-methyl-1H-pyrazolo[3,4-b]pyrazin-5-yl]-6-isopropyl-pyridin-2-yl ester

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并[3,4-b]吡嗪
• 英文名称: trifluoro-methanesulfonic acid 3-[6-ethyl-1-(2-methoxy-1-methyl-ethyl)-3-methyl-1H-pyrazolo[3,4-b]pyrazin-5-yl]-6-isopropyl-pyridin-2-yl ester
• 英文别名: [3-[6-ethyl-1-(1-methoxypropan-2-yl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-propan-2-ylpyridin-2-yl] trifluoromethanesulfonate
• 化学式: C₂₁H₂₆F₃N₅O₄S
• 分子量: 501.53
• InChiKey: MXBNGFBEIHOJFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  34
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  118
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  trifluoro-methanesulfonic acid 3-[6-ethyl-1-(2-methoxy-1-methyl-ethyl)-3-methyl-1H-pyrazolo[3,4-b]pyrazin-5-yl]-6-isopropyl-pyridin-2-yl ester 、 三乙基硼 在 四(三苯基膦)钯 sodium carbonate 、 lithium chloride 作用下， 以 正己烷 、 水 、 甲苯 为溶剂， 反应 2.0h， 生成 6-ethyl-5-(2-ethyl-6-isopropyl-pyridin-3-yl)-1-(2-methoxy-1-methyl-ethyl)-3-methyl-1H-pyrazolo[3,4-b]pyrazine
  参考文献：
  名称：

  5-Aryl-pyrazolo[4,3-d]pyrimidines, pyridines, and pyrazines and related compounds

  摘要：

  5-芳基吡唑并[4,3-d]嘧啶，6-芳基吡唑并[3,4-d]嘧啶及相关化合物，以及其他化学相关化合物，作为CRF 1受体的选择性调节剂。这些化合物在治疗多种中枢神经系统和外周障碍，特别是压力、焦虑、抑郁、心血管障碍和进食障碍方面具有用途。还提供了治疗这些障碍的方法以及包装的药物组合物。本发明的化合物还可用作CRF受体定位的探针和CRF受体结合测定中的标准。给出了在受体定位研究中使用这些化合物的方法。

  公开号：

  US20050070542A1

文献信息

• 5-ARYL-PYRAZOLO [4,3-D] PYRIMIDINES, PYRIDINES, AND PYRAZINES AND RELATED COMPOUNDS
  申请人：NEUROGEN CORPORATION

  公开号：EP1675858A2

  公开（公告）日：2006-07-05
• [EN] 5-ARYL-PYRAZOLO[4,3-D]PYRIMIDINES, PYRIDINES, AND PYRAZINES AND RELATED COMPOUNDS<br/>[FR] 5-ARYL-PYRAZOLO[4,3-D]PYRIMIDINES, PYRIDINES, ET PYRAZINES ET COMPOSES ASSOCIES
  申请人：NEUROGEN CORP

  公开号：WO2005028480A2

  公开（公告）日：2005-03-31

  5-aryl-Pyrazolo[4,3-d] pyrimidines, 6-aryl-Pyrazolo[3,4-d]pyrimidines and related compounds, as well as other chemically related compounds, that act as selective modulators of CRF 1 receptors are provided. These compounds are useful in the treatment of a number of CNS and periphereal disorders, particularly stress, anxiety, depression, cardiovascular disorders, and eating disorders. Methods of treatment of such disorders and well as packaged pharmaceutical compositions are also provided. Compounds of the invention are also useful as probes for the localization of CRF receptors and as standards in assays for CRIF receptor binding. Methods of using the compounds in receptor localization studies are given.