N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 574958
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)c1cc(=O)n(c(=O)n1C)C)C1CCCCC1
• InChI: InChI=1S/C17H27N3O3S/c1-4-24-11-10-20(13-8-6-5-7-9-13)16(22)14-12-15(21)19(3)17(23)18(14)2/h12-13H,4-11H2,1-3H3
• InChIKey: SHYXUKRCMWNQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.704766
• LogD (pH = 7.4): 1.7047668
• Log P: 1.7047668
• 摩尔折射率: 97.6215 cm^3
• 极化性: 37.059586 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.76
• LOG S: -4.13
• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 6