6-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 851259
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1n(cnc1)CC(C)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1cncn1CC(C)C
• InChI: InChI=1S/C17H17N5O2/c1-11(2)8-22-10-19-7-13(22)9-21-4-3-15-14(17(21)24)5-12(6-18)16(23)20-15/h3-5,7,10-11H,8-9H2,1-2H3,(H,20,23)
• InChIKey: IMDSVXFFCUNHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.842035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45955074
• LogD (pH = 7.4): -0.03114494
• Log P: 0.014647433
• 摩尔折射率: 90.7491 cm^3
• 极化性: 32.952095 Å^3
• 极化表面积: 91.02 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: 4
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.39
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4