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

• ChemBase编号: 677720
• 分子式: C11H12N6O2
• 平均质量: 260.25198
• 单一同位素质量: 260.10217365
• SMILES: c12c(n(c(n1)c1cn(nc1)C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: Cn1ncc(c1)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C11H12N6O2/c1-15-5-6(4-12-15)8-13-9-7(16(8)2)10(18)14-11(19)17(9)3/h4-5H,1-3H3,(H,14,18,19)
• InChIKey: QVHDVJZIXPBSQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.287205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31678623
• LogD (pH = 7.4): -0.32222217
• Log P: -0.31669134
• 摩尔折射率: 88.9395 cm^3
• 极化性: 24.842327 Å^3
• 极化表面积: 85.05 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: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.17
• 极化表面积: 90.5 Å^2
• 可自由旋转的化学键: 1