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

• ChemBase编号: 672632
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NCCc2nccnc2)cc1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)c1ccc(nc1)NCCc1cnccn1
• InChI: InChI=1S/C20H18N6O2/c1-2-4-17(5-3-1)27-14-19-25-20(28-26-19)15-6-7-18(24-12-15)23-9-8-16-13-21-10-11-22-16/h1-7,10-13H,8-9,14H2,(H,23,24)
• InChIKey: YBAZDNVMHKBEMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.937922
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2792003
• LogD (pH = 7.4): 2.400732
• Log P: 2.4025369
• 摩尔折射率: 115.1886 cm^3
• 极化性: 39.481884 Å^3
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.92
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 8