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

• ChemBase编号: 738706
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(nc(c2)CN)C)cc1)N
• Canonical SMILES: NCc1cc(NCc2ccc(cc2)S(=O)(=O)N)nc(n1)C
• InChI: InChI=1S/C13H17N5O2S/c1-9-17-11(7-14)6-13(18-9)16-8-10-2-4-12(5-3-10)21(15,19)20/h2-6H,7-8,14H2,1H3,(H2,15,19,20)(H,16,17,18)
• InChIKey: SKIHPZJSHRAQMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.224911
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.35756
• LogD (pH = 7.4): -0.6738919
• Log P: 0.2910126
• 摩尔折射率: 82.5757 cm^3
• 极化性: 31.533768 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: 5
• 质子供体: 3
• Log P: -0.66
• LOG S: 0.13
• 极化表面积: 123.99 Å^2
• 可自由旋转的化学键: 5