N,N-dimethyl-2-(5-phenyl-1,2,4-triazin-3-yl)-ethanamine | 1222867-02-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N,N-dimethyl-2-(5-phenyl-1,2,4-triazin-3-yl)-ethanamine
• 英文别名: N,N-dimethyl-2-(5-phenyl-1,2,4-triazin-3-yl)ethanamine
• CAS: 1222867-02-8
• 化学式: C₁₃H₁₆N₄
• 分子量: 228.297
• InChiKey: NFLLYKYBFYHWHC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  41.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  5-phenyl-3-vinyl-1,2,4-triazine 、 二甲胺 以 甲醇 、 水 为溶剂， 以67%的产率得到N,N-dimethyl-2-(5-phenyl-1,2,4-triazin-3-yl)-ethanamine
  参考文献：
  名称：

  SAR studies on new bis-aryls 5-HT7 ligands: Synthesis and molecular modeling

  摘要：

  Structure-activity relationships of a series of bis-arylic compounds, investigated as 5-HT7R ligands, are reported. The main structural modifications involved a central aryl moiety (phenyl, pyridine, diazine, triazine) and the nature and position of an amine-containing aliphatic chain. The affinity of the synthesized compounds (26 nM-10 mu M) was systematically correlated with other previously reported series of bis-arylic ligands and rationalized by a ligand-based pharmacophore approach. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.01.035

文献信息

• SAR studies on new bis-aryls 5-HT7 ligands: Synthesis and molecular modeling
  作者：Eduard Badarau、Ryszard Bugno、Franck Suzenet、Andrzej J. Bojarski、Adriana-Luminita Finaru、Gérald Guillaumet

  DOI：10.1016/j.bmc.2010.01.035

  日期：2010.3

  Structure-activity relationships of a series of bis-arylic compounds, investigated as 5-HT7R ligands, are reported. The main structural modifications involved a central aryl moiety (phenyl, pyridine, diazine, triazine) and the nature and position of an amine-containing aliphatic chain. The affinity of the synthesized compounds (26 nM-10 mu M) was systematically correlated with other previously reported series of bis-arylic ligands and rationalized by a ligand-based pharmacophore approach. (C) 2010 Elsevier Ltd. All rights reserved.