N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 464103
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1c(onc1CC)C(NC(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C16H16N6O2/c1-3-13-21-16(24-22-13)10(2)20-15(23)12-8-18-14(19-9-12)11-5-4-6-17-7-11/h4-10H,3H2,1-2H3,(H,20,23)
• InChIKey: BKTPFUOJAKOARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.764199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5723112
• LogD (pH = 7.4): 1.5805228
• Log P: 1.5806304
• 摩尔折射率: 98.2525 cm^3
• 极化性: 32.784157 Å^3
• 极化表面积: 106.69 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: 1
• Log P: 0.46
• LOG S: -1.96
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 5