methyl 5-(benzoyloxy)-2-(tert-butyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylate | 1030849-85-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 5-(benzoyloxy)-2-(tert-butyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylate
• CAS: 1030849-85-4
• 化学式: C₁₈H₂₀N₂O₅
• 分子量: 344.367
• InChiKey: FUIZIOBWYJNVJU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.08
• 重原子数：
  25.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  87.49
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  methyl 5-(benzoyloxy)-2-(tert-butyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylate 在 sodium hydroxide 、 水 作用下， 以 四氢呋喃 为溶剂， 生成 2-Tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
  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
• 作为产物：
  描述：

  硫酸二甲酯 、 methyl 5-(benzoyloxy)-2-(tert-butyl)-6-oxo-1,6-dihydropyrimidine-4-carboxylate 在 lithium hydride 作用下， 以 1,4-二氧六环 为溶剂， 以77%的产率得到methyl 5-(benzoyloxy)-2-(tert-butyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylate
  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