1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase编号: 687649
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCc2nc(cc(n2)C)C)c(cc1)C)N
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)N)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H21N5O3S/c1-10-4-5-13(25(17,23)24)9-14(10)21-16(22)18-7-6-15-19-11(2)8-12(3)20-15/h4-5,8-9H,6-7H2,1-3H3,(H2,17,23,24)(H2,18,21,22)
• InChIKey: HDWNKEASUCTPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-methyl-5-sulfamoylphenyl)urea
• IUPAC传统名: 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-methyl-5-sulfamoylphenyl)urea
• 别名: 3-[({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}carbonyl)amino]-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.315813
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2958058
• LogD (pH = 7.4): 1.2960838
• Log P: 1.296575
• 摩尔折射率: 96.3635 cm^3
• 极化性: 36.61142 Å^3
• 极化表面积: 127.07 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: 5
• 质子供体: 3
• Log P: 0.4
• LOG S: -2.19
• 极化表面积: 127.07 Å^2
• 可自由旋转的化学键: 5