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

• ChemBase编号: 193593
• 分子式: C10H13N5O3
• 平均质量: 251.24192
• 单一同位素质量: 251.1018393
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C10H13N5O3/c1-11-6(16)4-15-5-12-8-7(15)9(17)14(3)10(18)13(8)2/h5H,4H2,1-3H3,(H,11,16)
• InChIKey: FTFOPGZFHHNAAR-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-methylacetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide

登记号

• PubChem SID: 164249503
• PubChem CID: 906590

理论计算性质

• Acid pKa: 14.780417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.650929
• LogD (pH = 7.4): -1.6509289
• Log P: -1.6509289
• 摩尔折射率: 62.6347 cm^3
• 极化性: 22.899033 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2
• 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