1-{2-[(benzylsulfamoyl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 547789
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNS(=O)(=O)NCc1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H20N4O3S/c1-12-10-13(2)19(15(20)18-12)9-8-16-23(21,22)17-11-14-6-4-3-5-7-14/h3-7,10,16-17H,8-9,11H2,1-2H3
• InChIKey: YGWKOYICNUEWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(benzylsulfamoyl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(benzylsulfamoyl)amino]ethyl}-4,6-dimethylpyrimidin-2-one
• 别名: N-benzyl-N'-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.635809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.044410866
• LogD (pH = 7.4): 0.044190336
• Log P: 0.044413824
• 摩尔折射率: 89.5497 cm^3
• 极化性: 34.72919 Å^3
• 极化表面积: 90.87 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: 0.32
• LOG S: -3.24
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5