4-(benzyloxy)-2-chloropyrrolo[2,1-f][1,2,4]triazine | 1591741-85-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并三嗪类
• 英文名称: 4-(benzyloxy)-2-chloropyrrolo[2,1-f][1,2,4]triazine
• CAS: 1591741-85-3
• 化学式: C₁₃H₁₀ClN₃O
• 分子量: 259.695
• InChiKey: DLYAEIZHJLODLF-UHFFFAOYSA-N

物化性质

• 密度：
  1.34±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.96
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  39.42
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-(benzyloxy)-2-chloropyrrolo[2,1-f][1,2,4]triazine 在 三乙基硅烷 、 tris-(dibenzylideneacetone)dipalladium(0) 、 N-溴代丁二酰亚胺(NBS) 、 三氟化硼乙醚 、 caesium carbonate 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， -100.0~130.0 ℃ 、101.33 kPa 条件下， 反应 82.33h， 生成
  参考文献：
  名称：

  Discovery and Synthesis of C-Nucleosides as Potential New Anti-HCV Agents

  摘要：

  Nucleoside analogues have long been recognized as prospects for the discovery of direct acting antivirals (DAM) to treat hepatitis C virus because they have generally exhibited cross-genotype activity and a high barrier to resistance. C-Nucleosides have the potential for improved metabolism and pharmacokinetic properties over their N-nucleoside counterparts due to the presence of a strong carbon carbon glycosidic bond and a non-natural heterocyclic base. Three 2'CMe-C-adenosine analogues and two 2'CMe-guanosine analogues were synthesized and evaluated for their these analogues were found to inhibit the NS5B polymerase, and pharmacokinetic properties demonstrating the potential of this drug anti-HCV efficacy. The nucleotide triphosphates of four of adenosine analogue 1 was discovered to have excellent class.

  DOI：

  10.1021/ml500077j
• 作为产物：
  描述：

  2,4-二氯吡咯并[2,1-f][1,2,4]三嗪 、 苯甲醇 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以72%的产率得到4-(benzyloxy)-2-chloropyrrolo[2,1-f][1,2,4]triazine
  参考文献：
  名称：

  Discovery and Synthesis of C-Nucleosides as Potential New Anti-HCV Agents

  摘要：

  Nucleoside analogues have long been recognized as prospects for the discovery of direct acting antivirals (DAM) to treat hepatitis C virus because they have generally exhibited cross-genotype activity and a high barrier to resistance. C-Nucleosides have the potential for improved metabolism and pharmacokinetic properties over their N-nucleoside counterparts due to the presence of a strong carbon carbon glycosidic bond and a non-natural heterocyclic base. Three 2'CMe-C-adenosine analogues and two 2'CMe-guanosine analogues were synthesized and evaluated for their these analogues were found to inhibit the NS5B polymerase, and pharmacokinetic properties demonstrating the potential of this drug anti-HCV efficacy. The nucleotide triphosphates of four of adenosine analogue 1 was discovered to have excellent class.

  DOI：

  10.1021/ml500077j