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

• ChemBase编号: 678487
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NCc2ncc(nc2)C)cc1
• Canonical SMILES: Cc1cnc(cn1)CNc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H18N6O2/c1-14-9-22-16(11-21-14)12-24-18-8-7-15(10-23-18)20-25-19(26-28-20)13-27-17-5-3-2-4-6-17/h2-11H,12-13H2,1H3,(H,23,24)
• InChIKey: OGBLVFOTTXWLSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.229359
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.303019
• LogD (pH = 7.4): 2.4109101
• Log P: 2.4124844
• 摩尔折射率: 115.0807 cm^3
• 极化性: 39.479706 Å^3
• 极化表面积: 98.85 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: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.32
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 7