5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 636040
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nc(c2cocc2)on1)c1c2c(CN(Cc3c(nc[nH]3)C)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cocc1)CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H20N6O2/c1-12-17(23-11-22-12)9-26-5-3-16-15(8-26)7-21-13(2)18(16)19-24-20(28-25-19)14-4-6-27-10-14/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,22,23)
• InChIKey: JFOFAAZVTXESHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(5-methyl-3H-imidazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-[5-(3-furyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 14.055409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5689233
• LogD (pH = 7.4): 1.628657
• Log P: 1.9275231
• 摩尔折射率: 126.0235 cm^3
• 极化性: 40.000034 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.29
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 4