3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 733825
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C1c2nc[nH]c2CCN1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H14N4O/c20-15-10(7-9-3-1-2-4-11(9)19-15)13-14-12(5-6-16-13)17-8-18-14/h1-4,7-8,13,16H,5-6H2,(H,17,18)(H,19,20)
• InChIKey: GMHPESVXKLFOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-quinolin-2-one
• 别名: 3-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.828869
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.57596767
• LogD (pH = 7.4): 0.53908616
• Log P: 0.6682397
• 摩尔折射率: 77.9311 cm^3
• 极化性: 28.798094 Å^3
• 极化表面积: 69.81 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: 3
• Log P: -0.58
• LOG S: -1.96
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 1