4-Cyclopropyl-2-(5-ethyl-2-methoxy-6-methyl-pyridin-3-yl)-1,1,1-trifluoro-but-3-yn-2-ol | 335665-38-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-Cyclopropyl-2-(5-ethyl-2-methoxy-6-methyl-pyridin-3-yl)-1,1,1-trifluoro-but-3-yn-2-ol
• CAS: 335665-38-8
• 化学式: C₁₆H₁₈F₃NO₂
• 分子量: 313.32
• InChiKey: WLSXSDVCRMWUCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.12
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  42.35
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4-Cyclopropyl-2-(5-ethyl-2-methoxy-6-methyl-pyridin-3-yl)-1,1,1-trifluoro-but-3-yn-2-ol 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-[1-(2-Chloro-6-fluoro-benzyloxy)-3-cyclopropyl-1-trifluoromethyl-prop-2-ynyl]-5-ethyl-2-methoxy-6-methyl-pyridine
  参考文献：
  名称：

  Trifluoromethyl-containing 3-alkoxymethyl- and 3-aryloxymethyl-2-pyridinones are potent inhibitors of hIV-1 non-nucleoside reverse transcriptase

  摘要：

  3-Alkoxymethyl- and 3-aryloxymethyl-2-pyridinones were synthesized and evaluated for activity as non-nucleoside reverse transcriptase inhibitors (NNRTIs) of HIV-I. It was found that several compounds were potent inhibitors of HIV-I with the most potent compound 24 exhibiting an IC90 = 32 nM. Compound 24 also possessed a potent resistance profile as demonstrated by submicromolar IC(90)s against several clinically meaningful mutant virus strains. (C) 2001 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00662-4
• 作为产物：
  描述：

  cyclopropyl acetylenyllithium 、 1-(5-Ethyl-2-methoxy-6-methyl-pyridin-3-yl)-2,2,2-trifluoro-ethanone 以 四氢呋喃 为溶剂， 生成 4-Cyclopropyl-2-(5-ethyl-2-methoxy-6-methyl-pyridin-3-yl)-1,1,1-trifluoro-but-3-yn-2-ol
  参考文献：
  名称：

  Trifluoromethyl-containing 3-alkoxymethyl- and 3-aryloxymethyl-2-pyridinones are potent inhibitors of hIV-1 non-nucleoside reverse transcriptase

  摘要：

  3-Alkoxymethyl- and 3-aryloxymethyl-2-pyridinones were synthesized and evaluated for activity as non-nucleoside reverse transcriptase inhibitors (NNRTIs) of HIV-I. It was found that several compounds were potent inhibitors of HIV-I with the most potent compound 24 exhibiting an IC90 = 32 nM. Compound 24 also possessed a potent resistance profile as demonstrated by submicromolar IC(90)s against several clinically meaningful mutant virus strains. (C) 2001 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00662-4