8-(4-methanesulfonylphenyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 690225
• 分子式: C14H14N4O4S
• 平均质量: 334.35036
• 单一同位素质量: 334.07357595
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Cn1c2nc([nH]c2c(=O)n(c1=O)C)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C14H14N4O4S/c1-17-12-10(13(19)18(2)14(17)20)15-11(16-12)8-4-6-9(7-5-8)23(3,21)22/h4-7H,1-3H3,(H,15,16)
• InChIKey: TXMBBHALANRILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methanesulfonylphenyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-(4-methanesulfonylphenyl)-1,3-dimethyl-7H-purine-2,6-dione
• 别名: 1,3-dimethyl-8-[4-(methylsulfonyl)phenyl]-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 7.0590653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.085398674
• LogD (pH = 7.4): -0.30502766
• Log P: 0.095757134
• 摩尔折射率: 94.0397 cm^3
• 极化性: 32.320724 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.08
• 极化表面积: 106.82 Å^2
• 可自由旋转的化学键: 2