3-(2,6-dimethylpyridin-3-yl)-1-[3-(4-methylbenzenesulfonamido)propyl]urea

• ChemBase编号: 407889
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)Nc1c(nc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(nc1C)C)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-5-8-16(9-6-13)26(24,25)20-12-4-11-19-18(23)22-17-10-7-14(2)21-15(17)3/h5-10,20H,4,11-12H2,1-3H3,(H2,19,22,23)
• InChIKey: ZVERNVMFEWICBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylpyridin-3-yl)-1-[3-(4-methylbenzenesulfonamido)propyl]urea
• IUPAC传统名: 3-(2,6-dimethylpyridin-3-yl)-1-[3-(4-methylbenzenesulfonamido)propyl]urea
• 别名: N-[3-({[(2,6-dimethylpyridin-3-yl)amino]carbonyl}amino)propyl]-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.40164
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8836683
• LogD (pH = 7.4): 1.3398906
• Log P: 1.3509635
• 摩尔折射率: 102.5707 cm^3
• 极化性: 39.31256 Å^3
• 极化表面积: 100.19 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: 4
• 质子供体: 3
• Log P: 2.81
• LOG S: -4.34
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 6