N-methyl-4-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}benzene-1-sulfonamide

• ChemBase编号: 856212
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2ncccc2)CC(C)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C18H25N3O2S/c1-15(2)12-21(14-17-6-4-5-11-20-17)13-16-7-9-18(10-8-16)24(22,23)19-3/h4-11,15,19H,12-14H2,1-3H3
• InChIKey: WDCBTFKEDNNKMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}benzenesulfonamide
• 别名: 4-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.176699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4629747
• LogD (pH = 7.4): 2.145854
• Log P: 2.5769253
• 摩尔折射率: 97.333 cm^3
• 极化性: 38.70371 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.48
• LOG S: -1.55
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7