2-(3-fluorophenyl)-7-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-amine | 1325218-70-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 2-(3-fluorophenyl)-7-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-amine
• 英文别名: 2-(3-Fluorophenyl)-7-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-amine
• CAS: 1325218-70-9
• 化学式: C₂₁H₁₃F₄N₃
• 分子量: 383.348
• InChiKey: GBPIIHMQBCMUHP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  28
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  51.8
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-氨基-6-苯基-4-(三氟甲基)吡啶-3-甲腈 、 3'-氟苯乙酮 在 zinc(II) chloride 作用下， 反应 0.17h， 以95%的产率得到2-(3-fluorophenyl)-7-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-amine
  参考文献：
  名称：

  A facile and single pot strategy for the synthesis of novel naphthyridine derivatives under microwave irradiation conditions using ZnCl2 as catalyst, evaluation of AChE inhibitory activity, and molecular modeling studies

  摘要：

  A series of novel naphthyridine derivatives 3 and 4 was prepared from substituted pyridine 2 and ketones using ZnCl2 as catalyst under microwave irradiation conditions. All the compounds were evaluated for AChE inhibitory activity and promising compounds 3d, 3e, 4b, and 4g was identified. Representative compounds 3d and 3e were found to show insignificant THLE-2 liver cell viability/toxicity. The binding mode between X-ray crystal structure of human AChE and compounds was studied using molecular docking method and fitness scores were found to be in good correlation with the activity data.

  DOI：

  10.1007/s00044-011-9695-0

文献信息

• A facile and single pot strategy for the synthesis of novel naphthyridine derivatives under microwave irradiation conditions using ZnCl2 as catalyst, evaluation of AChE inhibitory activity, and molecular modeling studies
  作者：C. Kurumurthy、P. Sambasiva Rao、B. Veeraswamy、G. Santhosh Kumar、P. Shanthan Rao、Srigiridhar Kotamraju、Sathish Babu Vasamsetti、Chinmayee Choudhury、B. Narsaiah

  DOI：10.1007/s00044-011-9695-0

  日期：2012.8

  A series of novel naphthyridine derivatives 3 and 4 was prepared from substituted pyridine 2 and ketones using ZnCl2 as catalyst under microwave irradiation conditions. All the compounds were evaluated for AChE inhibitory activity and promising compounds 3d, 3e, 4b, and 4g was identified. Representative compounds 3d and 3e were found to show insignificant THLE-2 liver cell viability/toxicity. The binding mode between X-ray crystal structure of human AChE and compounds was studied using molecular docking method and fitness scores were found to be in good correlation with the activity data.