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

• ChemBase编号: 745777
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H18N4O2/c1-11-3-4-16-12(7-11)17(23)13(8-21(16)2)18(24)22-6-5-14-15(9-22)20-10-19-14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,20)
• InChIKey: GKGHNRLMCBBCLO-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}-1,6-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,6-dimethylquinolin-4-one
• 别名: 1,6-dimethyl-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: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4144099
• LogD (pH = 7.4): 0.92893684
• Log P: 0.9455995
• 摩尔折射率: 92.3273 cm^3
• 极化性: 33.933407 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.19
• LOG S: -3.02
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 1