3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-8-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 486449
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(=O)c2c([nH]c1)c(ccc2)C
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H16N4O2/c1-10-3-2-4-11-15(10)18-7-12(16(11)22)17(23)21-6-5-13-14(8-21)20-9-19-13/h2-4,7,9H,5-6,8H2,1H3,(H,18,22)(H,19,20)
• InChIKey: PSMGHFNCLVYRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-8-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-8-methyl-1H-quinolin-4-one
• 别名: 8-methyl-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.001701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57712
• LogD (pH = 7.4): 1.0002933
• Log P: 1.0294878
• 摩尔折射率: 88.0925 cm^3
• 极化性: 32.097176 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.84
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 1