5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 616656
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1c(noc1c1cnc(NCc2ncc(nc2)C)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ncc(nc1)CNc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H18N6O/c1-13-5-3-4-6-17(13)19-25-20(27-26-19)15-7-8-18(23-10-15)24-12-16-11-21-14(2)9-22-16/h3-11H,12H2,1-2H3,(H,23,24)
• InChIKey: CQDCOESXFKTAQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.233833
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.158157
• LogD (pH = 7.4): 3.2659192
• Log P: 3.2674916
• 摩尔折射率: 124.9465 cm^3
• 极化性: 39.406013 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.68
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5