4-[[4-Methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile | 1359975-04-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-[[4-Methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
• CAS: 1359975-04-4
• 化学式: C₂₃H₃₁N₅O₆
• 分子量: 473.529
• InChiKey: BJZBNQOYHLSKFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  34
• 可旋转键数：
  16
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  130
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  、 三甘醇单甲醚 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 48.0h， 生成 4-[[4-Methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
  参考文献：
  名称：

  Discovery of dimeric inhibitors by extension into the entrance channel of HIV-1 reverse transcriptase

  摘要：

  Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase is being pursued with computational guidance. Extension of azine-containing inhibitors into the entrance channel between Lys103 and Glu138 has led to the discovery of potent and structurally novel derivatives including dimeric inhibitors in an NNRTI-linker-NNRTI motif. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.12.132

文献信息

• Discovery of dimeric inhibitors by extension into the entrance channel of HIV-1 reverse transcriptase
  作者：Anil R. Ekkati、Mariela Bollini、Robert A. Domaoal、Krasimir A. Spasov、Karen S. Anderson、William L. Jorgensen

  DOI：10.1016/j.bmcl.2011.12.132

  日期：2012.2

  Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase is being pursued with computational guidance. Extension of azine-containing inhibitors into the entrance channel between Lys103 and Glu138 has led to the discovery of potent and structurally novel derivatives including dimeric inhibitors in an NNRTI-linker-NNRTI motif. (C) 2012 Elsevier Ltd. All rights reserved.