5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyrazin-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 455105
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(onc1CC(C)C)c1cnc(NCCc2nccnc2)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)NCCc1cnccn1)C
• InChI: InChI=1S/C17H20N6O/c1-12(2)9-16-22-17(24-23-16)13-3-4-15(21-10-13)20-6-5-14-11-18-7-8-19-14/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,20,21)
• InChIKey: CKZHGCWUZACLGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyrazin-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyrazin-2-yl)ethyl]pyridin-2-amine
• 别名: 5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-[2-(2-pyrazinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.95739
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1676512
• LogD (pH = 7.4): 2.2897234
• Log P: 2.2915373
• 摩尔折射率: 103.003 cm^3
• 极化性: 34.655964 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.62
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6