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

• ChemBase编号: 701089
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(nc(c2CCCC)C)N)cc1)N
• Canonical SMILES: CCCCc1c(NCc2ccc(cc2)S(=O)(=O)N)nc(nc1C)N
• InChI: InChI=1S/C16H23N5O2S/c1-3-4-5-14-11(2)20-16(17)21-15(14)19-10-12-6-8-13(9-7-12)24(18,22)23/h6-9H,3-5,10H2,1-2H3,(H2,18,22,23)(H3,17,19,20,21)
• InChIKey: IEUIJPKIYANUTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.219019
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.4856141
• LogD (pH = 7.4): 1.7270046
• Log P: 2.2758327
• 摩尔折射率: 98.0822 cm^3
• 极化性: 36.58953 Å^3
• 极化表面积: 123.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.81
• LOG S: -3.34
• 极化表面积: 123.99 Å^2
• 可自由旋转的化学键: 7