3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase编号: 675150
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCc2nc(cc(n2)C)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H23N5O3S/c1-4-9-19-26(24,25)15-7-5-14(6-8-15)22-17(23)18-11-16-20-12(2)10-13(3)21-16/h5-8,10,19H,4,9,11H2,1-3H3,(H2,18,22,23)
• InChIKey: KVIAMELGZHBEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea
• 别名: 4-[({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.196136
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6842577
• LogD (pH = 7.4): 1.6839297
• Log P: 1.6845677
• 摩尔折射率: 100.7922 cm^3
• 极化性: 38.51617 Å^3
• 极化表面积: 113.08 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: 5
• 质子供体: 3
• Log P: 2.42
• LOG S: -4.02
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 6