2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-N-methylethane-1-sulfonamide

• ChemBase编号: 602157
• 分子式: C11H21N5O2S
• 平均质量: 287.38174
• 单一同位素质量: 287.14159594
• SMILES: n1c(nc(c(c1NCCS(=O)(=O)NC)C)C)N(C)C
• Canonical SMILES: CNS(=O)(=O)CCNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C11H21N5O2S/c1-8-9(2)14-11(16(4)5)15-10(8)13-6-7-19(17,18)12-3/h12H,6-7H2,1-5H3,(H,13,14,15)
• InChIKey: OUFZUJWXRJRTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-N-methylethanesulfonamide
• 别名: 2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.620734
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4883511
• LogD (pH = 7.4): -0.17505437
• Log P: 0.21768337
• 摩尔折射率: 78.3553 cm^3
• 极化性: 28.925602 Å^3
• 极化表面积: 87.22 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: 1.71
• LOG S: -2.76
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5