N-cyclohexyl-2-cyclopropyl-N-[2-(ethylsulfanyl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 617861
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: CCSCCN(C(=O)c1cnc([nH]c1=O)C1CC1)C1CCCCC1
• InChI: InChI=1S/C18H27N3O2S/c1-2-24-11-10-21(14-6-4-3-5-7-14)18(23)15-12-19-16(13-8-9-13)20-17(15)22/h12-14H,2-11H2,1H3,(H,19,20,22)
• InChIKey: BIBJKAUSHPHGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-cyclopropyl-N-[2-(ethylsulfanyl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-2-cyclopropyl-N-[2-(ethylsulfanyl)ethyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-cyclohexyl-2-cyclopropyl-N-[2-(ethylthio)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.947103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3428934
• LogD (pH = 7.4): 2.3322868
• Log P: 2.3430345
• 摩尔折射率: 97.3767 cm^3
• 极化性: 37.66839 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 1.96
• LOG S: -3.42
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7