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

• ChemBase编号: 523403
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(nc(on1)CCNC(=O)c1cnc(nc1)CC)c1ncccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H16N6O2/c1-2-13-19-9-11(10-20-13)16(23)18-8-6-14-21-15(22-24-14)12-5-3-4-7-17-12/h3-5,7,9-10H,2,6,8H2,1H3,(H,18,23)
• InChIKey: KNOSMSYOMBDSBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.196673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6340156
• LogD (pH = 7.4): 1.6340274
• Log P: 1.6340281
• 摩尔折射率: 98.086 cm^3
• 极化性: 32.79888 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.03
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 6