5-Benzyl-4-oxo-3,4-dihydro-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester | 869067-02-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 5-Benzyl-4-oxo-3,4-dihydro-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
• CAS: 869067-02-7
• 化学式: C₁₆H₁₅N₃O₃
• 分子量: 297.313
• InChiKey: UBRCLSGDDFUWDV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.79
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  76.46
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  5-Benzyl-4-oxo-3,4-dihydro-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester 在 三氯氧磷 作用下， 生成 5-Benzyl-4-chloro-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
  参考文献：
  名称：

  New dual inhibitors of EGFR and HER2 protein tyrosine kinases

  摘要：

  A novel series of dual EGFR and HER2 inhibitors based on the pyrrolo[2,1-f][1,2,4]triazine nucleus is described. A general route toward their synthesis, which enables functionalization at multiple sites, has been developed. Biological evaluation in enzymatic and cell-based assays has identified a series of C-6 carbamates with potent biochemical and cellular activities.

  DOI：

  10.1016/j.bmcl.2005.07.027
• 作为产物：
  描述：

  异氰基乙酸乙酯 在 二苯基膦酰羟胺 、 sodium hydride 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 5-Benzyl-4-oxo-3,4-dihydro-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
  参考文献：
  名称：

  New dual inhibitors of EGFR and HER2 protein tyrosine kinases

  摘要：

  A novel series of dual EGFR and HER2 inhibitors based on the pyrrolo[2,1-f][1,2,4]triazine nucleus is described. A general route toward their synthesis, which enables functionalization at multiple sites, has been developed. Biological evaluation in enzymatic and cell-based assays has identified a series of C-6 carbamates with potent biochemical and cellular activities.

  DOI：

  10.1016/j.bmcl.2005.07.027