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

• ChemBase编号: 562104
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1ccc(SCC)cc1
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H22N4O2S/c1-4-24-15-7-5-14(6-8-15)20-16(22)18-9-10-21-13(3)11-12(2)19-17(21)23/h5-8,11H,4,9-10H2,1-3H3,(H2,18,20,22)
• InChIKey: FXPBQIOLEFEZKD-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-[4-(ethylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[4-(ethylsulfanyl)phenyl]urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-[4-(ethylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.61566
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8462261
• LogD (pH = 7.4): 1.8462261
• Log P: 1.8462263
• 摩尔折射率: 100.3532 cm^3
• 极化性: 36.931595 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.18
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6