2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(4,6-dimethylpyrimidin-2-yl)acetamide

• ChemBase编号: 191738
• 分子式: C15H17N7O3
• 平均质量: 343.34058
• 单一同位素质量: 343.13928744
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=O)Nc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C15H17N7O3/c1-8-5-9(2)18-14(17-8)19-10(23)6-22-7-16-12-11(22)13(24)21(4)15(25)20(12)3/h5,7H,6H2,1-4H3,(H,17,18,19,23)
• InChIKey: IVDRGTJSKUSWEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(4,6-dimethylpyrimidin-2-yl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4,6-dimethylpyrimidin-2-yl)acetamide

登记号

• PubChem SID: 164247648
• PubChem CID: 787318

理论计算性质

• Acid pKa: 11.837989
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61582196
• LogD (pH = 7.4): -0.61536545
• Log P: -0.6153444
• 摩尔折射率: 89.9864 cm^3
• 极化性: 32.36286 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds