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

• ChemBase编号: 189505
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)CC
• InChI: InChI=1S/C14H21N5O3/c1-5-9(6-2)16-10(20)7-19-8-15-12-11(19)13(21)18(4)14(22)17(12)3/h8-9H,5-7H2,1-4H3,(H,16,20)
• InChIKey: OKZZBCWVNMSLEH-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-(pentan-3-yl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pentan-3-yl)acetamide

登记号

• PubChem SID: 164245415
• PubChem CID: 787322

理论计算性质

• Acid pKa: 14.872184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16749881
• LogD (pH = 7.4): 0.16749892
• Log P: 0.16749893
• 摩尔折射率: 80.8501 cm^3
• 极化性: 30.181725 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 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