2-[(2-amino-5-ethylpyrimidin-4-yl)amino]-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 607518
• 分子式: C10H19N5O2S
• 平均质量: 273.35516
• 单一同位素质量: 273.12594587
• SMILES: S(=O)(=O)(N(C)C)CCNc1nc(ncc1CC)N
• Canonical SMILES: CCc1cnc(nc1NCCS(=O)(=O)N(C)C)N
• InChI: InChI=1S/C10H19N5O2S/c1-4-8-7-13-10(11)14-9(8)12-5-6-18(16,17)15(2)3/h7H,4-6H2,1-3H3,(H3,11,12,13,14)
• InChIKey: LXEVPRDYCRUWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-5-ethylpyrimidin-4-yl)amino]-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-[(2-amino-5-ethylpyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
• 别名: 2-[(2-amino-5-ethylpyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 17.584435
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4453754
• LogD (pH = 7.4): -0.36952776
• Log P: -0.18241188
• 摩尔折射率: 73.5333 cm^3
• 极化性: 27.171457 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.34
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5