3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{3-[(dimethylsulfamoyl)amino]phenyl}urea

• ChemBase编号: 690768
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2nc(cc(n2)C)C)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H22N6O3S/c1-11-8-12(2)19-15(18-11)10-17-16(23)20-13-6-5-7-14(9-13)21-26(24,25)22(3)4/h5-9,21H,10H2,1-4H3,(H2,17,20,23)
• InChIKey: HSBNAJZWRHQVKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.728922
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.45720458
• LogD (pH = 7.4): 0.45732024
• Log P: 0.45751026
• 摩尔折射率: 99.7163 cm^3
• 极化性: 38.243446 Å^3
• 极化表面积: 116.32 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: 5
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.66
• 极化表面积: 116.32 Å^2
• 可自由旋转的化学键: 4