3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[3-(methylsulfamoyl)phenyl]urea

• ChemBase编号: 783986
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc(S(=O)(=O)NC)ccc1
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H21N5O4S/c1-11-9-12(2)21(16(23)19-11)8-7-18-15(22)20-13-5-4-6-14(10-13)26(24,25)17-3/h4-6,9-10,17H,7-8H2,1-3H3,(H2,18,20,22)
• InChIKey: HCOAEWIOUXZFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[3-(methylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[3-(methylsulfamoyl)phenyl]urea
• 别名: 3-[({[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}carbonyl)amino]-N-methylbenzenesulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 122.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: -0.7
• LOG S: -2.68

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.03283
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2053254
• LogD (pH = 7.4): -0.206209
• Log P: -0.20531395
• 摩尔折射率: 99.8511 cm^3
• 极化性: 37.40793 Å^3
• 极化表面积: 119.97 Å^2