tert-butyl 4-(1-(3-chlorophenyl)-5-hexyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperazine-1-carboxylate | 1310714-83-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: tert-butyl 4-(1-(3-chlorophenyl)-5-hexyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperazine-1-carboxylate
• CAS: 1310714-83-0
• 化学式: C₂₅H₃₅ClN₄O₃
• 分子量: 475.031
• InChiKey: JPCVGIPBQNPAJT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.07
• 重原子数：
  33.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  67.67
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-(1-(3-chlorophenyl)-5-hexyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperazine-1-carboxylate 在 盐酸 、 三乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 10.0h， 生成 6-(4-Benzylsulfonylpiperazin-1-yl)-3-(3-chlorophenyl)-5-hexyl-pyrimidin-4-one
  参考文献：
  名称：

  SAR studies of pyridazinone derivatives as novel glucan synthase inhibitors

  摘要：

  A novel series of pyridazinone analogs has been developed as potent beta-1,3-glucan synthase inhibitors through structure-activity relationship study of the lead 5-[4-(benzylsulfonyl)piperazin-1-yl]-4-morpholino-2-phenyl-pyridazin-3(2H)-one (1). The effect of changes to the core structure is described in detail. Optimization of the sulfonamide moiety led to the identification of important compounds with much improved systematic exposure while retaining good antifungal activity against the fungal strains Candida glabrata and Candida albicans. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.03.083
• 作为产物：
  描述：

  1-(3-氯苯基)-2-硫脲 在 2,6-二甲基吡啶 、 sodium tetrahydroborate 、 sodium methylate 、 N,N-二异丙基乙胺 、 nickel dichloride 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 氯苯 为溶剂， 反应 1.0h， 生成 tert-butyl 4-(1-(3-chlorophenyl)-5-hexyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperazine-1-carboxylate
  参考文献：
  名称：

  SAR studies of pyridazinone derivatives as novel glucan synthase inhibitors

  摘要：

  A novel series of pyridazinone analogs has been developed as potent beta-1,3-glucan synthase inhibitors through structure-activity relationship study of the lead 5-[4-(benzylsulfonyl)piperazin-1-yl]-4-morpholino-2-phenyl-pyridazin-3(2H)-one (1). The effect of changes to the core structure is described in detail. Optimization of the sulfonamide moiety led to the identification of important compounds with much improved systematic exposure while retaining good antifungal activity against the fungal strains Candida glabrata and Candida albicans. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.03.083