6-(aminomethyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 122459
• 分子式: C7H11N3O2
• 平均质量: 169.18114
• 单一同位素质量: 169.08512661
• SMILES: c1(=O)n(c(=O)cc(n1C)CN)C
• Canonical SMILES: NCc1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C7H11N3O2/c1-9-5(4-8)3-6(11)10(2)7(9)12/h3H,4,8H2,1-2H3
• InChIKey: ZLBXQMBOVWXKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(aminomethyl)-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-(aminomethyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

登记号

• PubChem SID: 162216812
• PubChem CID: 12328989

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1030746
• LogD (pH = 7.4): -2.5385942
• Log P: -1.3596579
• 摩尔折射率: 44.783 cm^3
• 极化性: 16.649601 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true