4-[({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]benzene-1-sulfonamide

• ChemBase编号: 392367
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCc1cnc(nc1)c1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H20N4O2S/c1-14-3-2-4-17(9-14)19-22-12-16(13-23-19)11-21-10-15-5-7-18(8-6-15)26(20,24)25/h2-9,12-13,21H,10-11H2,1H3,(H2,20,24,25)
• InChIKey: ZMUMNNBNELKQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]benzenesulfonamide
• 别名: 4-[({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.220613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31677976
• LogD (pH = 7.4): 2.0697815
• Log P: 2.8181133
• 摩尔折射率: 113.1931 cm^3
• 极化性: 40.64502 Å^3
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.71
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 6