6-{2,4-bis[bis(tert-butoxycarbonyl)amino]-3-(tert-butoxycarbonyl)-6-oxo-1,6-dihydropyrimidin-5-yl}-N-methoxy-N-methylhexanamide | 647830-82-8

• 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: 6-{2,4-bis[bis(tert-butoxycarbonyl)amino]-3-(tert-butoxycarbonyl)-6-oxo-1,6-dihydropyrimidin-5-yl}-N-methoxy-N-methylhexanamide
• CAS: 647830-82-8
• 化学式: C₃₇H₆₁N₅O₁₃
• 分子量: 783.917
• InChiKey: QUEZTXHMKNYSDB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  55.0
• 可旋转键数：
  9.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  202.41
• 氢给体数：
  0.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  6-{2,4-bis[bis(tert-butoxycarbonyl)amino]-3-(tert-butoxycarbonyl)-6-oxo-1,6-dihydropyrimidin-5-yl}-N-methoxy-N-methylhexanamide 在 2,2,6,6-tetramethylpiperidinyl-lithium 作用下， 以 四氢呋喃 、 正己烷 、 氯仿 为溶剂， 反应 3.58h， 生成 2,6-Diamino-5-(6-oxo-6-pyrazin-2-yl-hexyl)-3H-pyrimidin-4-one; compound with trifluoro-acetic acid
  参考文献：
  名称：

  Design, synthesis, and biological evaluation of simplified α-Keto heterocycle, trifluoromethyl ketone, and formyl substituted folate analogues as potential inhibitors of GAR transformylase and AICAR transformylase

  摘要：

  A series of simplified alpha-keto heterocycle, trifluoromethyl ketone, and formyl substituted folate analogues lacking the benzoylglutamate subunit were prepared and examined as potential inhibitors of glycinamide ribonucleotide transformylase (GAR Tfase) and aminoimidazole carboxamide transformylase (AICAR Tfase). (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(03)00456-5
• 作为产物：
  描述：

  ethyl 2-cyano-8-[methoxy(methyl)amino]-8-oxooctanoate 在 4-二甲氨基吡啶 、 sodium methylate 、 三乙胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 6-{2,4-bis[bis(tert-butoxycarbonyl)amino]-3-(tert-butoxycarbonyl)-6-oxo-1,6-dihydropyrimidin-5-yl}-N-methoxy-N-methylhexanamide
  参考文献：
  名称：

  Design, synthesis, and biological evaluation of simplified α-Keto heterocycle, trifluoromethyl ketone, and formyl substituted folate analogues as potential inhibitors of GAR transformylase and AICAR transformylase

  摘要：

  A series of simplified alpha-keto heterocycle, trifluoromethyl ketone, and formyl substituted folate analogues lacking the benzoylglutamate subunit were prepared and examined as potential inhibitors of glycinamide ribonucleotide transformylase (GAR Tfase) and aminoimidazole carboxamide transformylase (AICAR Tfase). (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(03)00456-5