2-[2-[2-[2-(2-Azidoethoxy)ethoxy]ethoxy]ethoxy]-4-chloro-6-methoxy-1,3,5-triazine | 1452219-50-9

• 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: 2-[2-[2-[2-(2-Azidoethoxy)ethoxy]ethoxy]ethoxy]-4-chloro-6-methoxy-1,3,5-triazine
• 英文别名: 2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-chloro-6-methoxy-1,3,5-triazine
• CAS: 1452219-50-9
• 化学式: C₁₂H₁₉ClN₆O₅
• 分子量: 362.773
• InChiKey: ICFWVFMHWFPLNL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  24
• 可旋转键数：
  14
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  99.2
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  2-[2-[2-[2-(2-Azidoethoxy)ethoxy]ethoxy]ethoxy]-4-chloro-6-methoxy-1,3,5-triazine 在 N,N-二异丙基乙胺 、 三苯基膦 作用下， 以 四氢呋喃 、 水 、 乙腈 为溶剂， 反应 72.0h， 生成 4-[[4-[2-[2-[2-(2-Aminoethoxy)ethoxy]ethoxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
  参考文献：
  名称：

  Extension into the entrance channel of HIV-1 reverse transcriptase—Crystallography and enhanced solubility

  摘要：

  Non-nucleoside inhibitors of HIV-1 reverse transcriptase (HIV-RT) are reported that feature extension into the entrance channel near Glu138. Complexes of the parent anilinylpyrimidine 1 and the morpholinoethoxy analog 2j with HIV-RT have received crystallographic characterization confirming the designs. Measurement of aqueous solubilities of 2j, 2k, the parent triazene 2a, and other NNRTIs demonstrate profound benefits for addition of the morpholinyl substituent. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.06.093
• 作为产物：
  描述：

  四乙二醇单对甲苯磺酸酯 在 sodium azide 、 sodium hydride 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 38.0h， 生成 2-[2-[2-[2-(2-Azidoethoxy)ethoxy]ethoxy]ethoxy]-4-chloro-6-methoxy-1,3,5-triazine
  参考文献：
  名称：

  Extension into the entrance channel of HIV-1 reverse transcriptase—Crystallography and enhanced solubility

  摘要：

  Non-nucleoside inhibitors of HIV-1 reverse transcriptase (HIV-RT) are reported that feature extension into the entrance channel near Glu138. Complexes of the parent anilinylpyrimidine 1 and the morpholinoethoxy analog 2j with HIV-RT have received crystallographic characterization confirming the designs. Measurement of aqueous solubilities of 2j, 2k, the parent triazene 2a, and other NNRTIs demonstrate profound benefits for addition of the morpholinyl substituent. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.06.093

文献信息

• Extension into the entrance channel of HIV-1 reverse transcriptase—Crystallography and enhanced solubility
  作者：Mariela Bollini、Kathleen M. Frey、José A. Cisneros、Krasimir A. Spasov、Kalyan Das、Joseph D. Bauman、Eddy Arnold、Karen S. Anderson、William L. Jorgensen

  DOI：10.1016/j.bmcl.2013.06.093

  日期：2013.9

  Non-nucleoside inhibitors of HIV-1 reverse transcriptase (HIV-RT) are reported that feature extension into the entrance channel near Glu138. Complexes of the parent anilinylpyrimidine 1 and the morpholinoethoxy analog 2j with HIV-RT have received crystallographic characterization confirming the designs. Measurement of aqueous solubilities of 2j, 2k, the parent triazene 2a, and other NNRTIs demonstrate profound benefits for addition of the morpholinyl substituent. (C) 2013 Elsevier Ltd. All rights reserved.