2-[(3-methylbutyl)amino]-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

• ChemBase编号: 120092
• 分子式: C10H15N3O3
• 平均质量: 225.2444
• 单一同位素质量: 225.11134136
• SMILES: c1(c(=O)[nH]c(nc1)NCCC(C)C)C(=O)O
• Canonical SMILES: CC(CCNc1ncc(c(=O)[nH]1)C(=O)O)C
• InChI: InChI=1S/C10H15N3O3/c1-6(2)3-4-11-10-12-5-7(9(15)16)8(14)13-10/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,11,12,13,14)
• InChIKey: ZUVDWOGMSNWVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methylbutyl)amino]-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
• IUPAC传统名: 2-[(3-methylbutyl)amino]-4-oxo-3H-pyrimidine-5-carboxylic acid
• 别名: 2-(isopentylamino)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

登记号

• PubChem SID: 162214445
• PubChem CID: 50875623

理论计算性质

• Acid pKa: 3.8868372
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1438733
• LogD (pH = 7.4): -2.6279902
• Log P: 0.0756715
• 摩尔折射率: 57.4196 cm^3
• 极化性: 21.852161 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true