N-(1-Benzofuran-5-ylmethyl)-6-methoxy-N'-(3-methylbiphenyl-2-yl)-1,3,5-triazine-2,4-diamine | 1258268-36-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: N-(1-Benzofuran-5-ylmethyl)-6-methoxy-N'-(3-methylbiphenyl-2-yl)-1,3,5-triazine-2,4-diamine
• 英文别名: 4-N-(1-benzofuran-5-ylmethyl)-6-methoxy-2-N-(2-methyl-6-phenylphenyl)-1,3,5-triazine-2,4-diamine
• CAS: 1258268-36-8
• 化学式: C₂₆H₂₃N₅O₂
• 分子量: 437.501
• InChiKey: TXZHTOSHPCFTKR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  85.1
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  、 sodium methylate 以 甲醇 为溶剂， 生成 N-(1-Benzofuran-5-ylmethyl)-6-methoxy-N'-(3-methylbiphenyl-2-yl)-1,3,5-triazine-2,4-diamine
  参考文献：
  名称：

  Discovery and SAR of a series of 4,6-diamino-1,3,5-triazin-2-ol as novel non-nucleoside reverse transcriptase inhibitors of HIV-1

  摘要：

  The discovery and SAR study of a series of 4,6-diamino-1,3,5-triazin-2-ol compounds as novel HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) are reported. The lead compounds in this series showed excellent activity against wild-type and drug-resistant RT enzymes and viral strains. In addition, compounds from this series demonstrated favorable pharmacokinetic profile in rat. A preliminary modeling study was conducted to understand the binding mode of this series of compounds. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.034