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

• ChemBase编号: 189712
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C
• InChI: InChI=1S/C12H17N5O3/c1-7(2)14-8(18)5-17-6-13-10-9(17)11(19)16(4)12(20)15(10)3/h6-7H,5H2,1-4H3,(H,14,18)
• InChIKey: LBEHGLCKLIRAHI-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-(propan-2-yl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-isopropylacetamide

登记号

• PubChem SID: 164245622
• PubChem CID: 694655

理论计算性质

• Acid pKa: 14.742298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87754595
• LogD (pH = 7.4): -0.8775459
• Log P: -0.87754583
• 摩尔折射率: 71.8021 cm^3
• 极化性: 26.534678 Å^3
• 极化表面积: 87.54 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