3-(4-bromophenyl)-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-9-yl trifluoromethanesulfonate | 1173934-85-4

• 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: 3-(4-bromophenyl)-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-9-yl trifluoromethanesulfonate
• CAS: 1173934-85-4
• 化学式: C₁₆H₇BrF₃N₃O₄S₂
• 分子量: 506.28
• InChiKey: LRYGBNKUFOLYOE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.99
• 重原子数：
  29.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  91.15
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  3-(4-bromophenyl)-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-9-yl trifluoromethanesulfonate 、 炔丙胺 以 二甲基亚砜 为溶剂， 生成 C₁₈H₁₁BrN₄OS
  参考文献：
  名称：

  Tricyclic thienopyridine–pyrimidones/thienopyrimidine–pyrimidones as orally efficacious mGluR1 antagonists for neuropathic pain

  摘要：

  Introduction of small unsaturated alkylamino groups at the 4-position of the A-ring of the tricyclic framework (triazafluorenone) afforded extremely potent and selective mGluR1 antagonists with desirable properties. Compounds 11q and 11s are active in the SNL pain model with ED(50)s 3.3 and 6.4 mg/kg respectively. Metabolic outcome of propargyl amino moiety was studied. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2009.04.104
• 作为产物：
  描述：

  N-苯基双(三氟甲烷磺酰)亚胺 、 C₁₅H₈BrN₃O₂S 以 二氯甲烷 为溶剂， 生成 3-(4-bromophenyl)-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-9-yl trifluoromethanesulfonate
  参考文献：
  名称：

  Tricyclic thienopyridine–pyrimidones/thienopyrimidine–pyrimidones as orally efficacious mGluR1 antagonists for neuropathic pain

  摘要：

  Introduction of small unsaturated alkylamino groups at the 4-position of the A-ring of the tricyclic framework (triazafluorenone) afforded extremely potent and selective mGluR1 antagonists with desirable properties. Compounds 11q and 11s are active in the SNL pain model with ED(50)s 3.3 and 6.4 mg/kg respectively. Metabolic outcome of propargyl amino moiety was studied. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2009.04.104