6-硝基-N-[2-[4-(戊氧基)苯基]乙基]-4-喹唑啉胺 | 663597-19-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 中文名称: 6-硝基-N-[2-[4-(戊氧基)苯基]乙基]-4-喹唑啉胺
• 英文名称: (6-Nitro-quinazolin-4-yl)-[2-(4-pentyloxy-phenyl)-ethyl]-amine
• 英文别名: 6-Nitro-N-[2-[4-(pentyloxy)phenyl]ethyl]-4-quinazolinamine；6-nitro-N-[2-(4-pentoxyphenyl)ethyl]quinazolin-4-amine
• CAS: 663597-19-1
• 化学式: C₂₁H₂₄N₄O₃
• 分子量: 380.447
• InChiKey: VKXNWSPSWLFVBH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  28
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  92.9
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  6-硝基-N-[2-[4-(戊氧基)苯基]乙基]-4-喹唑啉胺 在 铁粉 、 溶剂黄146 作用下， 以 乙醇 、 水 为溶剂， 生成 EVP14756
  参考文献：
  名称：

  A novel structural class of potent inhibitors of NF-κB activation: structure–activity relationships and biological effects of 6-aminoquinazoline derivatives

  摘要：

  In this study, we have investigated the roles of substituents on the terminal phenyl ring at the C(4)-position of the quinazoline core to complete the structure-activity relationships (SARs) of our NF-kappaB activation inhibitors. Among them, compound 12j afforded highly potent inhibitory activity toward NF-kappaB transcriptional activation with IC50 value of 2nM, along with an excellent in vivo efficacy by reducing the edema formation seen in carrageenin-induced inflammation of the rat hind paw. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(03)00438-3
• 作为产物：
  描述：

  6-硝基喹唑啉-4(3H)-酮 在 氯化亚砜 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 异丙醇 为溶剂， 反应 3.0h， 生成 6-硝基-N-[2-[4-(戊氧基)苯基]乙基]-4-喹唑啉胺
  参考文献：
  名称：

  A novel structural class of potent inhibitors of NF-κB activation: structure–activity relationships and biological effects of 6-aminoquinazoline derivatives

  摘要：

  In this study, we have investigated the roles of substituents on the terminal phenyl ring at the C(4)-position of the quinazoline core to complete the structure-activity relationships (SARs) of our NF-kappaB activation inhibitors. Among them, compound 12j afforded highly potent inhibitory activity toward NF-kappaB transcriptional activation with IC50 value of 2nM, along with an excellent in vivo efficacy by reducing the edema formation seen in carrageenin-induced inflammation of the rat hind paw. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(03)00438-3