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

• ChemBase编号: 362333
• 分子式: C12H12N4O2S
• 平均质量: 276.31428
• 单一同位素质量: 276.06809664
• SMILES: c12c(n(c(n1)c1c(csc1)C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: Cc1cscc1c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C12H12N4O2S/c1-6-4-19-5-7(6)9-13-10-8(15(9)2)11(17)14-12(18)16(10)3/h4-5H,1-3H3,(H,14,17,18)
• InChIKey: UCVHVVWKSUEOCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-8-(4-methylthiophen-3-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 3,7-dimethyl-8-(4-methylthiophen-3-yl)-1H-purine-2,6-dione
• 别名: 3,7-dimethyl-8-(4-methyl-3-thienyl)-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.306688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5492449
• LogD (pH = 7.4): 1.5440226
• Log P: 1.5493119
• 摩尔折射率: 82.1831 cm^3
• 极化性: 26.665281 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.63
• 极化表面积: 72.68 Å^2
• 可自由旋转的化学键: 1