2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 734299
• 分子式: C11H21N5O2S
• 平均质量: 287.38174
• 单一同位素质量: 287.14159594
• SMILES: S(=O)(=O)(N(C)C)CCNc1nc(c(cn1)C)N(C)C
• Canonical SMILES: CN(c1nc(NCCS(=O)(=O)N(C)C)ncc1C)C
• InChI: InChI=1S/C11H21N5O2S/c1-9-8-13-11(14-10(9)15(2)3)12-6-7-19(17,18)16(4)5/h8H,6-7H2,1-5H3,(H,12,13,14)
• InChIKey: YXBRAZABFVGLNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.874062
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.86269385
• LogD (pH = 7.4): 0.18475586
• Log P: 0.30998927
• 摩尔折射率: 78.6605 cm^3
• 极化性: 29.000135 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 1.65
• LOG S: -2.7
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5