5,7-dimethyl-4a,7a-diphenylperhydroimidazo[4,5-e]-1,2,4-triazine-3,6-dione | 309740-72-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 5,7-dimethyl-4a,7a-diphenylperhydroimidazo[4,5-e]-1,2,4-triazine-3,6-dione
• 英文别名: 1H-Imidazo[4,5-E]1,2,4-triazine-3,6(2H,4H)-dione, tetrahydro-5,7-dimethyl-4a,7a-diphenyl-；5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione
• CAS: 309740-72-5
• 化学式: C₁₈H₁₉N₅O₂
• 分子量: 337.381
• InChiKey: BZMQSOMCHOSZCM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  76.7
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5,7-dimethyl-4a,7a-diphenylperhydroimidazo[4,5-e]-1,2,4-triazine-3,6-dione 在 溶剂黄146 、 sodium nitrite 作用下， 反应 2.0h， 以89%的产率得到1,3-dimethyl-3a,6a-diphenyl-tetrahydro-imidazo[4,5-d]imidazole-2,5-dione
  参考文献：
  名称：

  HNO2-Assisted Triazine Cycle Contraction in 3-oxo-,3-thioxo- and 3-imino-5,7-dimethyl-4a,7a-diphenyl-perhydroimidazo[4,5-e][1,2,4]triazin-6-ones

  摘要：

  Treatment of 3-oxo-, 3-thioxo- and 3-imino-5,7-dimethyl-4a,7a-diphenylperhydroimidazo[4,5-e][1,2,4]triazin-6-ones with NaNO2 in the presence of AcOH caused contraction of the perhydrotriazine cycle to the imidazolidine one. The products were transformed into glycolurils and their analogues.

  DOI：

  10.1016/j.mencom.2012.11.006
• 作为产物：
  描述：

  1,3-dimethyl-4,5-dihydroxy-4,5-diphenylimidazolidin-2-one 、 盐酸氨基脲 以 甲醇 为溶剂， 反应 1.0h， 以52%的产率得到5,7-dimethyl-4a,7a-diphenylperhydroimidazo[4,5-e]-1,2,4-triazine-3,6-dione
  参考文献：
  名称：

  Syntheses of imidazo[4,5-e]-1,2,4-triazines via the reaction of 1,3-dimethyl-4,5-dihydroxy-4,5-diphenylimidazolidin-2-one with aminoguanidine and semicarbazide

  摘要：

  3-Imino-5,7-dimethyl-4a,7a-diphenylperhydroimidazo[4,5-e]-1,2,4-triazin-6-one and 5,7-dimethyl-4a,7a-diphenylperhydroimidazo[4,5-e]-1,2,4-triazine-3,6-dione were synthesized for the first time via the condensation of aminoguanidine and semicarbazide (as hydrochlorides) with 1,3-dimethyl-4,5-dihydroxy-4,5-diphenylimidazolidin-2-one, and a new conglomerate (space group P2(1)) was found by XRD study.

  DOI：

  10.1016/j.mencom.2009.09.017

文献信息

• HNO2-Assisted Triazine Cycle Contraction in 3-oxo-,3-thioxo- and 3-imino-5,7-dimethyl-4a,7a-diphenyl-perhydroimidazo[4,5-e][1,2,4]triazin-6-ones
  作者：Angelina N. Kravchenko、Galina A. Gazieva、Sergei V. Vasilevskii、Pavel A. Belyakov、Yulia V. Nelyubina

  DOI：10.1016/j.mencom.2012.11.006

  日期：2012.11

  Treatment of 3-oxo-, 3-thioxo- and 3-imino-5,7-dimethyl-4a,7a-diphenylperhydroimidazo[4,5-e][1,2,4]triazin-6-ones with NaNO2 in the presence of AcOH caused contraction of the perhydrotriazine cycle to the imidazolidine one. The products were transformed into glycolurils and their analogues.
• Syntheses of imidazo[4,5-e]-1,2,4-triazines via the reaction of 1,3-dimethyl-4,5-dihydroxy-4,5-diphenylimidazolidin-2-one with aminoguanidine and semicarbazide
  作者：Sergei V. Vasilevskii、Yulia V. Nelyubina、Angelina N. Kravchenko

  DOI：10.1016/j.mencom.2009.09.017

  日期：2009.9

  3-Imino-5,7-dimethyl-4a,7a-diphenylperhydroimidazo[4,5-e]-1,2,4-triazin-6-one and 5,7-dimethyl-4a,7a-diphenylperhydroimidazo[4,5-e]-1,2,4-triazine-3,6-dione were synthesized for the first time via the condensation of aminoguanidine and semicarbazide (as hydrochlorides) with 1,3-dimethyl-4,5-dihydroxy-4,5-diphenylimidazolidin-2-one, and a new conglomerate (space group P2(1)) was found by XRD study.