3-amino-N-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]propanamide

• ChemBase编号: 122376
• 分子式: C10H16N4O3
• 平均质量: 240.25904
• 单一同位素质量: 240.12224039
• SMILES: c1(=O)n(c(=O)cc(n1C)CNC(=O)CCN)C
• Canonical SMILES: NCCC(=O)NCc1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C10H16N4O3/c1-13-7(6-12-8(15)3-4-11)5-9(16)14(2)10(13)17/h5H,3-4,6,11H2,1-2H3,(H,12,15)
• InChIKey: WQHODNVDZAWSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]propanamide
• IUPAC传统名: 3-amino-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide
• 别名: 3-amino-N-((1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)propanamide

登记号

• PubChem SID: 162216729
• PubChem CID: 16394897

理论计算性质

• Acid pKa: 15.40741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.162031
• LogD (pH = 7.4): -3.939477
• Log P: -2.2279284
• 摩尔折射率: 62.2859 cm^3
• 极化性: 23.421879 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true