6-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 571152
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c12c(=O)n(Cc3n(c4c(n3)cccn4)CCC(C)C)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1nc2c(n1CCC(C)C)nccc2
• InChI: InChI=1S/C21H20N6O2/c1-13(2)5-9-27-18(24-17-4-3-7-23-19(17)27)12-26-8-6-16-15(21(26)29)10-14(11-22)20(28)25-16/h3-4,6-8,10,13H,5,9,12H2,1-2H3,(H,25,28)
• InChIKey: QMXOPHSSMSHPJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0876942
• LogD (pH = 7.4): 1.075248
• Log P: 1.0889455
• 摩尔折射率: 108.628 cm^3
• 极化性: 40.72191 Å^3
• 极化表面积: 103.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -3.05
• 极化表面积: 109.36 Å^2
• 可自由旋转的化学键: 5