N-cyclohexyl-2-ethyl-N-[2-(ethylsulfanyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 488534
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: C(=O)(N(C1CCCCC1)CCSCC)c1cnc(nc1)CC
• Canonical SMILES: CCSCCN(C(=O)c1cnc(nc1)CC)C1CCCCC1
• InChI: InChI=1S/C17H27N3OS/c1-3-16-18-12-14(13-19-16)17(21)20(10-11-22-4-2)15-8-6-5-7-9-15/h12-13,15H,3-11H2,1-2H3
• InChIKey: JVNQUJWVUYRHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-ethyl-N-[2-(ethylsulfanyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-2-ethyl-N-[2-(ethylsulfanyl)ethyl]pyrimidine-5-carboxamide
• 别名: N-cyclohexyl-2-ethyl-N-[2-(ethylthio)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.129831
• LogD (pH = 7.4): 3.129843
• Log P: 3.1298432
• 摩尔折射率: 93.7833 cm^3
• 极化性: 35.728462 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.84
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7