| 1251462-55-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• CAS: 1251462-55-1
• 化学式: C₃₃H₃₁FN₆O₄S
• 分子量: 626.711
• InChiKey: IUJBMNCTRACFQE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  45.0
• 可旋转键数：
  8.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  101.3
• 氢给体数：
  1.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 作用下， 反应 3.0h， 生成 2-[5-[(4-Fluorophenyl)methyl]thiazol-2-yl]-3-hydroxy-7-morpholino-9-(2-oxopiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
  参考文献：
  名称：

  Discovery of potent HIV integrase inhibitors active against raltegravir resistant viruses

  摘要：

  A series of novel HIV integrase inhibitors active against rategravir resistant strains are reported. Initial SAR studies revealed that activities against wild-type virus were successfully maintained at single digit nanomolar level with a wide range of substitutions. However, inclusion of nitrogen-based cyclic substitutions was crucial for achieving potency against mutant viruses. Several compounds with excellent activities against wild-type virus as well as against the viruses with the mutations Q148H/G140S or N155H/E92Q were reported. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.041
• 作为产物：
  描述：

  吗啉 、 3-(benzyloxy)-7-bromo-2-(5-(4-fluorobenzyl)thiazol-2-yl)-9-(2-oxopiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-4-one 在 tris-(dibenzylideneacetone)dipalladium(0) 、 caesium carbonate 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 1,4-二氧六环 为溶剂， 生成
  参考文献：
  名称：

  Discovery of potent HIV integrase inhibitors active against raltegravir resistant viruses

  摘要：

  A series of novel HIV integrase inhibitors active against rategravir resistant strains are reported. Initial SAR studies revealed that activities against wild-type virus were successfully maintained at single digit nanomolar level with a wide range of substitutions. However, inclusion of nitrogen-based cyclic substitutions was crucial for achieving potency against mutant viruses. Several compounds with excellent activities against wild-type virus as well as against the viruses with the mutations Q148H/G140S or N155H/E92Q were reported. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.041