5-{1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-2-(furan-2-yl)pyrimidine

• ChemBase编号: 835824
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1(c(c2cnc(nc2)c2occc2)ncc1)C(c1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)C(n1ccnc1c1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C17H16N6O2/c1-3-14-21-17(25-22-14)11(2)23-7-6-18-16(23)12-9-19-15(20-10-12)13-5-4-8-24-13/h4-11H,3H2,1-2H3
• InChIKey: LEIFVRUDZPZHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-2-(furan-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]imidazol-2-yl}-2-(furan-2-yl)pyrimidine
• 别名: 5-{1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-2-(2-furyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6507027
• LogD (pH = 7.4): 2.9808085
• Log P: 2.9877374
• 摩尔折射率: 111.7783 cm^3
• 极化性: 34.709225 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.47
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5