5-{1-[2-(ethylsulfanyl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-(2-methoxyethyl)pyrimidine

• ChemBase编号: 549091
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1c(c(n(c1)CCSCC)c1cnc(nc1)CCOC)c1ccccc1
• Canonical SMILES: COCCc1ncc(cn1)c1n(CCSCC)cnc1c1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-3-26-12-10-24-15-23-19(16-7-5-4-6-8-16)20(24)17-13-21-18(22-14-17)9-11-25-2/h4-8,13-15H,3,9-12H2,1-2H3
• InChIKey: WGXVSZUMCRSLOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(ethylsulfanyl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-(2-methoxyethyl)pyrimidine
• IUPAC传统名: 5-{3-[2-(ethylsulfanyl)ethyl]-5-phenylimidazol-4-yl}-2-(2-methoxyethyl)pyrimidine
• 别名: 5-{1-[2-(ethylthio)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-(2-methoxyethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9775405
• LogD (pH = 7.4): 3.1209574
• Log P: 3.1231828
• 摩尔折射率: 108.0526 cm^3
• 极化性: 43.79814 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.67
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 9