8,10-二甲基-2,4,5,8,10-五氮杂双环[4.4.0]癸-1,5-二烯-3,7,9-三酮 | 7271-90-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 8,10-二甲基-2,4,5,8,10-五氮杂双环[4.4.0]癸-1,5-二烯-3,7,9-三酮
• 英文名称: 1,3-Dimethyl-7-hydroxy-6-azalumazin
• 英文别名: 3-hydroxy-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione
• CAS: 7271-90-1
• 化学式: C₇H₇N₅O₃
• mdl: MFCD00493945
• 分子量: 209.164
• InChiKey: MMOSHKRLQYNTDY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.9
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  94.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  di(5,7-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-e][1,2,4]triazin-3-yl)ether 在 三氟乙酸 作用下， 以 水 为溶剂， 反应 0.08h， 以29%的产率得到8,10-二甲基-2,4,5,8,10-五氮杂双环[4.4.0]癸-1,5-二烯-3,7,9-三酮
  参考文献：
  名称：

  Unexpected reactivity of 3-ethylsulfonyl-1,2,4-triazines with B12H11SH⌉2–: first examples of the synthesis of boron-centered as-triazines and thioesters of ethyl sulfinic acid

  摘要：

  The reaction of 3-ethylsulfonyl-5-methylamino-6-methylcarboxamido-1,2,4-triazine 1 with B12H11SH](2-) yields the boron-containing derivatives of 1,2,4-triazine 3. The interaction of 5,7-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-e][1,2,4]triazine-6,8-dione 2 with mercaptoborane B12H11SH](2-) gives boron-containing thiosulfinate 4 and bis(heteryl) ether 5.

  DOI：

  10.1070/mc2003v013n06abeh001843

文献信息

• Synthesis and some pharmacological properties of isofervenulin derivatives
  作者：Yu. A. Azev、I. Ya. Postovskii、E. L. Pidémskii、A. F. Goleneva

  DOI：10.1007/bf00777454

  日期：1980.4

  Previously, derivatives of isofervenulin were obtained by nucleophilic substitution of a 3-alkylthio group in 5,6,7,8-tetrahydropyrimido[4,5-e]l,2,4-triazine-6,8-diones (Ia-c) by amine residues on extended heating of the reagents [3]. However, the possibilities of this method are limited as a result of the low reactivity of the alkylthio group. Furthermore, as a result of the use of drastic conditions

  以前，通过 3-烷硫基在 5,6,7,8-四氢嘧啶并[4,5-e]l,2,4-triazine-6,8-diones (Ia-c ) 由胺残基对试剂的延长加热 [3]。然而，由于烷硫基的低反应性，该方法的可能性受到限制。此外，在某些情况下，由于使用剧烈条件，嘧啶环 6 的破坏除了烷硫基的置换外，还会发生 [3]。
• Unexpected reactivity of 3-ethylsulfonyl-1,2,4-triazines with B12H11SH⌉2–: first examples of the synthesis of boron-centered as-triazines and thioesters of ethyl sulfinic acid
  作者：Yuri Azev、Enno Lork、Thomas Duelcks、Detlef Gabel

  DOI：10.1070/mc2003v013n06abeh001843

  日期：2003.1

  The reaction of 3-ethylsulfonyl-5-methylamino-6-methylcarboxamido-1,2,4-triazine 1 with B12H11SH](2-) yields the boron-containing derivatives of 1,2,4-triazine 3. The interaction of 5,7-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-e][1,2,4]triazine-6,8-dione 2 with mercaptoborane B12H11SH](2-) gives boron-containing thiosulfinate 4 and bis(heteryl) ether 5.