| 929080-52-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 929080-52-4
• 化学式: C₁₉H₂₃NO₄S
• 分子量: 361.462
• InChiKey: PRHPVWUHIIFCMO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.22
• 重原子数：
  25.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  79.39
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 氯化亚砜 、 氨 作用下， 生成 3-[[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]sulfanyl]propanamide
  参考文献：
  名称：

  Structure–activity relationship in the 3-iodo-4-phenoxypyridinone (IOPY) series: The nature of the C-3 substituent on anti-HIV activity

  摘要：

  As part of a systematic SAR study on the 3-iodo-4-phenoxypyridinone 3 (IOPY) type non-nucleoside reverse transcriptase inhibitors, the analogues 4a-4z bearing different C-3 substituents were synthesized and evaluated for their anti-HIV activity against wild-type HIV-1 and four of the principal HIV mutant strains (K103N, Y181C, Y188L, and 1100L). The results show that the 3-vinyl analogue 4j is the only compound which displays anti-HIV activity comparable to IOPY 3, and in this respect represents a possible back-up to this lead molecule. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.082
• 作为产物：
  描述：

  4-(3,5-二甲基苯氧基)-5-乙基-3-碘-6-甲基-1H-吡啶-2-酮 在 氢氧化钾 、 四(三苯基膦)钯 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 74.0h， 生成
  参考文献：
  名称：

  Structure–activity relationship in the 3-iodo-4-phenoxypyridinone (IOPY) series: The nature of the C-3 substituent on anti-HIV activity

  摘要：

  As part of a systematic SAR study on the 3-iodo-4-phenoxypyridinone 3 (IOPY) type non-nucleoside reverse transcriptase inhibitors, the analogues 4a-4z bearing different C-3 substituents were synthesized and evaluated for their anti-HIV activity against wild-type HIV-1 and four of the principal HIV mutant strains (K103N, Y181C, Y188L, and 1100L). The results show that the 3-vinyl analogue 4j is the only compound which displays anti-HIV activity comparable to IOPY 3, and in this respect represents a possible back-up to this lead molecule. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.082