1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 569456
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C17H16N4O2/c22-16-6-8-20(15-4-2-1-3-12(15)16)10-17(23)21-7-5-13-14(9-21)19-11-18-13/h1-4,6,8,11H,5,7,9-10H2,(H,18,19)
• InChIKey: VKTYWHBEURSLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)quinolin-4-one
• 别名: 1-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.44481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20838782
• LogD (pH = 7.4): 0.30624697
• Log P: 0.32291833
• 摩尔折射率: 87.2964 cm^3
• 极化性: 32.173004 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.46
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2