2-[(6-amino-2-methylpyrimidin-4-yl)amino]-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 574638
• 分子式: C9H17N5O2S
• 平均质量: 259.32858
• 单一同位素质量: 259.11029581
• SMILES: S(=O)(=O)(N(C)C)CCNc1nc(nc(c1)N)C
• Canonical SMILES: Nc1cc(NCCS(=O)(=O)N(C)C)nc(n1)C
• InChI: InChI=1S/C9H17N5O2S/c1-7-12-8(10)6-9(13-7)11-4-5-17(15,16)14(2)3/h6H,4-5H2,1-3H3,(H3,10,11,12,13)
• InChIKey: FJJUDTZZWGXPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-amino-2-methylpyrimidin-4-yl)amino]-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-[(6-amino-2-methylpyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
• 别名: 2-[(6-amino-2-methylpyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8805015
• LogD (pH = 7.4): -1.4331894
• Log P: -0.3599264
• 摩尔折射率: 68.883 cm^3
• 极化性: 25.341946 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.68
• LOG S: -1.09
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4