4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide-4-amino-N-(4,6-dimethyl-1,2-dihydropyrimidin-2-ylidene)benzenesulfonamide-1,3-dimethyl-7H-purine-2,6-dione | 1351271-22-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide-4-amino-N-(4,6-dimethyl-1,2-dihydropyrimidin-2-ylidene)benzenesulfonamide-1,3-dimethyl-7H-purine-2,6-dione
• CAS: 1351271-22-1
• 化学式: C₇H₈N₄O₂*C₁₂H₁₄N₄O₂S*C₁₂H₁₄N₄O₂S
• 分子量: 736.836
• InChiKey: VOWIPSZEPQSDOK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.34
• 重原子数：
  51.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  271.85
• 氢给体数：
  5.0
• 氢受体数：
  14.0

反应信息

• 作为产物：
  描述：

  茶碱 、 磺胺二甲嘧啶 以 甲醇 为溶剂， 生成 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide-4-amino-N-(4,6-dimethyl-1,2-dihydropyrimidin-2-ylidene)benzenesulfonamide-1,3-dimethyl-7H-purine-2,6-dione
  参考文献：
  名称：

  A 2:1 sulfamethazine–theophylline cocrystal exhibiting two tautomers of sulfamethazine

  摘要：

  In the title cocrystal, 4-amino-N-(4,6-dimethylpyrimidin-2-yl) benzenesulfonamide-4-amino-N-(4,6-dimethyl-1,2-dihydro-pyrimidin-2-ylidene)benzenesulfonamide-1,3-dimethyl-7H-purine-2,6-dione (1/1/1), C7H8N4O2 center dot 2C(12)H(14)N(4)O(2)S, two sulfamethazine molecules cocrystallize with a single molecule of theophylline. Each molecule of sulfamethazine forms a hydrogen-bonded ribbon along the b axis crosslinked by further hydrogen bonding. The two sulfamethazine molecules exhibit a hydrogen-shift isomerization so that the crystal structure contains both tautomeric forms. Calculation of their relative energies showed that the tautomer protonated at the chain N atom is considerably more stable than the one where an N atom in the aromatic ring is protonated. The latter, here observed for the first time, is stabilized through strong intermolecular interactions with the theophylline molecules.

  DOI：

  10.1107/s0108270111024280