2-(3,6-dimethylpyrazin-2-yl)-6-methyl-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 777554
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nc(on1)C1OCCC1)c1c2c(CN(c3nc(cnc3C)C)CC2)cnc1C
• Canonical SMILES: Cc1cnc(c(n1)N1CCc2c(C1)cnc(c2c1noc(n1)C1CCCO1)C)C
• InChI: InChI=1S/C21H24N6O2/c1-12-9-22-14(3)20(24-12)27-7-6-16-15(11-27)10-23-13(2)18(16)19-25-21(29-26-19)17-5-4-8-28-17/h9-10,17H,4-8,11H2,1-3H3
• InChIKey: PUFOZYYOARYQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dimethylpyrazin-2-yl)-6-methyl-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(3,6-dimethylpyrazin-2-yl)-6-methyl-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(3,6-dimethyl-2-pyrazinyl)-6-methyl-5-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0290802
• LogD (pH = 7.4): 2.1625671
• Log P: 2.1645844
• 摩尔折射率: 120.2337 cm^3
• 极化性: 41.117313 Å^3
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.63
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 3