1,4-Dimethyl-4,5,7,8-tetrahydro-6H-imidazo<4,5-e><1,4>-diazepine-5,8-dithione

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑二氮卓类
• 英文名称: 1,4-Dimethyl-4,5,7,8-tetrahydro-6H-imidazo<4,5-e><1,4>-diazepine-5,8-dithione
• 英文别名: 1,4-Dimethyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dithione
• 化学式: C₈H₁₀N₄S₂
• 分子量: 226.326
• InChiKey: AHVRRUQBKGMZKQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  66.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1,4-Dimethyl-4,5,7,8-tetrahydro-6H-imidazo<4,5-e><1,4>-diazepine-5,8-dione 在 吡啶 、 tetraphosphorus decasulfide 作用下， 反应 1.5h， 以68.6%的产率得到1,4-Dimethyl-4,5,7,8-tetrahydro-6H-imidazo<4,5-e><1,4>-diazepine-5,8-dithione
  参考文献：
  名称：

  Synthesis and molecular structure of 1,4-dimethyl-4,5,7,8-tetrahydro-6H-imidazo[4,5-e][1,4]-diazepine-5,8-dithione

  摘要：

  1,4-dimethyl-4,5,7,8-tetrahydro-6H-imidazo[4,5-e][1,4]-diazepine-5,8-dithione was synthesized by boiling 1,4-dimethyl-4,5,7,8-tetrahydro-6H-imidazo[4,5-e][1,4]-diazepine-5,8-dione (a cyclic homolog of theobromine) with P2S5. Its molecular and crystal structures were determined by X-ray structure analysis, PMR spectroscopy and the calculations using the MM2 program. The crystals are monoclinic, sp. gr. P 2(1)/n with a = 9.305(4), b = 9.464(3), c = 11. 628(3) angstrom, gamma = 90.49(3)-degrees, Z = 4 for C8H10N4S2. Mp. 268-269-degrees-C. Tge 7-membered heterocycle has a boat conformation in the crystal, while in solution at room temperature it undergoes interconversion. The geometrical parameters of the molecule obtained by X-ray structure analysis, by PMR spectroscopy below the coalescence temperature (290 K), and by MM2 calculations are in good agreement.

  DOI：

  10.1007/bf00749713

文献信息

• Synthesis and molecular structure of 1,4-dimethyl-4,5,7,8-tetrahydro-6H-imidazo[4,5-e][1,4]-diazepine-5,8-dithione
  作者：E. I. Ivanov、G. D. Kalayanov、L. V. Grishchuk、A. A. Dvorkin、Yu. A. Simonov、T. I. Malinovskii、Yu. E. Shapiro、E. G. Pikhteeva

  DOI：10.1007/bf00749713

  日期：——

  1,4-dimethyl-4,5,7,8-tetrahydro-6H-imidazo[4,5-e][1,4]-diazepine-5,8-dithione was synthesized by boiling 1,4-dimethyl-4,5,7,8-tetrahydro-6H-imidazo[4,5-e][1,4]-diazepine-5,8-dione (a cyclic homolog of theobromine) with P2S5. Its molecular and crystal structures were determined by X-ray structure analysis, PMR spectroscopy and the calculations using the MM2 program. The crystals are monoclinic, sp. gr. P 2(1)/n with a = 9.305(4), b = 9.464(3), c = 11. 628(3) angstrom, gamma = 90.49(3)-degrees, Z = 4 for C8H10N4S2. Mp. 268-269-degrees-C. Tge 7-membered heterocycle has a boat conformation in the crystal, while in solution at room temperature it undergoes interconversion. The geometrical parameters of the molecule obtained by X-ray structure analysis, by PMR spectroscopy below the coalescence temperature (290 K), and by MM2 calculations are in good agreement.