3-(5-methanesulfonamido-2-methylphenyl)-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 776882
• 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)NC(Cc2ncccc2C)C)c(cc1)C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-12-6-5-9-19-16(12)10-14(3)20-18(23)21-17-11-15(8-7-13(17)2)22-26(4,24)25/h5-9,11,14,22H,10H2,1-4H3,(H2,20,21,23)
• InChIKey: HBZGYYNRQNPQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methanesulfonamido-2-methylphenyl)-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-(5-methanesulfonamido-2-methylphenyl)-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea
• 别名: N-{4-methyl-3-[({[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.026607
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6136392
• LogD (pH = 7.4): 1.7401055
• Log P: 1.742929
• 摩尔折射率: 102.3117 cm^3
• 极化性: 39.414932 Å^3
• 极化表面积: 100.19 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: 3
• Log P: 2.36
• LOG S: -2.66
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5