1-[(4,6-dimethylpyridin-2-yl)methyl]-3-(5-methanesulfonamido-2-methylphenyl)-1-methylurea

• ChemBase编号: 621512
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2nc(cc(c2)C)C)C)c(cc1)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)Nc1cc(ccc1C)NS(=O)(=O)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-12-8-14(3)19-16(9-12)11-22(4)18(23)20-17-10-15(7-6-13(17)2)21-26(5,24)25/h6-10,21H,11H2,1-5H3,(H,20,23)
• InChIKey: JTOZMBFXPQTPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,6-dimethylpyridin-2-yl)methyl]-3-(5-methanesulfonamido-2-methylphenyl)-1-methylurea
• IUPAC传统名: 1-[(4,6-dimethylpyridin-2-yl)methyl]-3-(5-methanesulfonamido-2-methylphenyl)-1-methylurea
• 别名: N-[3-({[[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino]carbonyl}amino)-4-methylphenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.026001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0879285
• LogD (pH = 7.4): 1.4364706
• Log P: 1.4443874
• 摩尔折射率: 102.6817 cm^3
• 极化性: 39.337017 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.27
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4