N-methyl-4-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 712482
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2ncccc2C)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C16H21N3O2S/c1-13-5-4-10-18-16(13)12-19(3)11-14-6-8-15(9-7-14)22(20,21)17-2/h4-10,17H,11-12H2,1-3H3
• InChIKey: CSXVFZPNMIMGTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.175631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45783287
• LogD (pH = 7.4): 1.7319099
• Log P: 1.8460433
• 摩尔折射率: 88.63 cm^3
• 极化性: 34.943604 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -0.56
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5