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

• ChemBase编号: 630984
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNCc1cnc(nc1)c1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C20H22N4O2S/c1-15-3-2-4-18(11-15)20-23-13-17(14-24-20)12-22-10-9-16-5-7-19(8-6-16)27(21,25)26/h2-8,11,13-14,22H,9-10,12H2,1H3,(H2,21,25,26)
• InChIKey: OUAXYZWCKDKPEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.425145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.049158495
• LogD (pH = 7.4): 1.4589766
• Log P: 2.9166446
• 摩尔折射率: 117.9481 cm^3
• 极化性: 42.413452 Å^3
• 极化表面积: 97.97 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.61
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 7