4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-N,N-diethylbenzene-1-sulfonamide

• ChemBase编号: 331973
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: S(=O)(=O)(c1ccc(c2nc(nc(c2)N)N(C)C)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)c1cc(N)nc(n1)N(C)C)CC
• InChI: InChI=1S/C16H23N5O2S/c1-5-21(6-2)24(22,23)13-9-7-12(8-10-13)14-11-15(17)19-16(18-14)20(3)4/h7-11H,5-6H2,1-4H3,(H2,17,18,19)
• InChIKey: UDFQJFBNNVTKAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-N,N-diethylbenzene-1-sulfonamide
• IUPAC传统名: 4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-N,N-diethylbenzenesulfonamide
• 别名: 4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-N,N-diethylbenzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3530325
• LogD (pH = 7.4): 2.3432338
• Log P: 2.4021714
• 摩尔折射率: 98.3235 cm^3
• 极化性: 38.08172 Å^3
• 极化表面积: 92.42 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: 2.87
• LOG S: -4.2
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5