2-(1H-imidazole-5-carbonyl)-6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 837958
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: c1(nc(on1)c1ccccc1)c1c2c(CN(C(=O)c3[nH]cnc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccccc1)CCN(C2)C(=O)c1cnc[nH]1
• InChI: InChI=1S/C21H18N6O2/c1-13-18(19-25-20(29-26-19)14-5-3-2-4-6-14)16-7-8-27(11-15(16)9-23-13)21(28)17-10-22-12-24-17/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,24)
• InChIKey: OGBLGGMJRSEWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazole-5-carbonyl)-6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(3H-imidazole-4-carbonyl)-6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(1H-imidazol-5-ylcarbonyl)-6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 9.441024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6803746
• LogD (pH = 7.4): 1.8571298
• Log P: 1.8636922
• 摩尔折射率: 129.2477 cm^3
• 极化性: 40.907104 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.45
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3