1-methyl-1-[1-(4-methylpyridin-2-yl)propan-2-yl]-3-[3-(methylsulfamoyl)phenyl]urea

• ChemBase编号: 447754
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(C(Cc2nccc(c2)C)C)C)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-8-9-20-16(10-13)11-14(2)22(4)18(23)21-15-6-5-7-17(12-15)26(24,25)19-3/h5-10,12,14,19H,11H2,1-4H3,(H,21,23)
• InChIKey: AUJMUNSCAVTCBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.032401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7124859
• LogD (pH = 7.4): 1.905657
• Log P: 1.9097513
• 摩尔折射率: 102.5386 cm^3
• 极化性: 39.457237 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 1.0
• LOG S: -1.5
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5