2-tert-butyl-N-[(4-fluoro-2-methylsulfonyl-phenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide | 1030849-99-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2-tert-butyl-N-[(4-fluoro-2-methylsulfonyl-phenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
• 英文别名: 2-tert-butyl-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
• CAS: 1030849-99-0
• 化学式: C₁₈H₂₂FN₃O₅S
• 分子量: 411.454
• InChiKey: HTCXQAIZGKXKOW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  125
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (4-fluoro-2-(methylsulfonyl)phenyl)methanamine 、 methyl 5-(benzoyloxy)-2-(tert-butyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylate 以 甲醇 为溶剂， 生成 2-tert-butyl-N-[(4-fluoro-2-methylsulfonyl-phenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
  参考文献：
  名称：

  Development of 2-tbutyl-N-methyl pyrimidones as potent inhibitors of HIV integrase

  摘要：

  A series of novel 2-tbutyl-N-methyl pyrimidone HIV-1 integrase inhibitors have been identified. Optimization of the initial lead resulted in compounds such as 9d and 14a, which showed high levels of activity in cell culture inhibiting viral replication with CIC95 of 10 nM in the presence of 50% normal human serum. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.017

文献信息

• Development of 2-tbutyl-N-methyl pyrimidones as potent inhibitors of HIV integrase
  作者：M. Emilia Di Francesco、Paola Pace、Fabrizio Fiore、Francesca Naimo、Fabio Bonelli、Michael Rowley、Vincenzo Summa

  DOI：10.1016/j.bmcl.2008.03.017

  日期：2008.4

  A series of novel 2-tbutyl-N-methyl pyrimidone HIV-1 integrase inhibitors have been identified. Optimization of the initial lead resulted in compounds such as 9d and 14a, which showed high levels of activity in cell culture inhibiting viral replication with CIC95 of 10 nM in the presence of 50% normal human serum. (C) 2008 Elsevier Ltd. All rights reserved.