4-{[2-(2-methylpropanesulfonyl)ethyl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 479960
• 分子式: C11H17N3O4S
• 平均质量: 287.33538
• 单一同位素质量: 287.09397704
• SMILES: S(=O)(=O)(CCNc1c(C(=O)O)cncn1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNc1ncncc1C(=O)O)C
• InChI: InChI=1S/C11H17N3O4S/c1-8(2)6-19(17,18)4-3-13-10-9(11(15)16)5-12-7-14-10/h5,7-8H,3-4,6H2,1-2H3,(H,15,16)(H,12,13,14)
• InChIKey: KJSKZPPYSGNBOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-methylpropanesulfonyl)ethyl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[2-(2-methylpropanesulfonyl)ethyl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-{[2-(isobutylsulfonyl)ethyl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.84382
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.76983154
• LogD (pH = 7.4): -2.1691442
• Log P: -0.6034268
• 摩尔折射率: 72.2144 cm^3
• 极化性: 27.363602 Å^3
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.11
• LOG S: -1.65
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 7