N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 347763
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CCSCCN(C(=O)c1cnc(nc1O)c1ccccn1)C1CCCCC1
• InChI: InChI=1S/C20H26N4O2S/c1-2-27-13-12-24(15-8-4-3-5-9-15)20(26)16-14-22-18(23-19(16)25)17-10-6-7-11-21-17/h6-7,10-11,14-15H,2-5,8-9,12-13H2,1H3,(H,22,23,25)
• InChIKey: UYQIMWCGQXPLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.609503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4744477
• LogD (pH = 7.4): 4.4742227
• Log P: 4.4744835
• 摩尔折射率: 119.7086 cm^3
• 极化性: 42.121845 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.5
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 7