4-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}benzene-1-sulfonamide

• ChemBase编号: 674705
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(nc(c2C)CC)N)cc1)N
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H19N5O2S/c1-3-12-9(2)13(19-14(15)18-12)17-8-10-4-6-11(7-5-10)22(16,20)21/h4-7H,3,8H2,1-2H3,(H2,16,20,21)(H3,15,17,18,19)
• InChIKey: WHLCWIFFOZUOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}benzenesulfonamide
• 别名: 4-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.218594
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.109002486
• LogD (pH = 7.4): 1.1753951
• Log P: 1.6426625
• 摩尔折射率: 88.9061 cm^3
• 极化性: 32.919693 Å^3
• 极化表面积: 123.99 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: 3
• Log P: 1.75
• LOG S: -2.3
• 极化表面积: 123.99 Å^2
• 可自由旋转的化学键: 5