8-fluoro-2-{[4-(pyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-4-ol

• ChemBase编号: 780541
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c12C(N(Cc3nc4c(c(c3)O)cccc4F)CCc1[nH]cn2)c1ncccc1
• Canonical SMILES: Oc1cc(CN2CCc3c(C2c2ccccn2)nc[nH]3)nc2c1cccc2F
• InChI: InChI=1S/C21H18FN5O/c22-15-5-3-4-14-18(28)10-13(26-19(14)15)11-27-9-7-16-20(25-12-24-16)21(27)17-6-1-2-8-23-17/h1-6,8,10,12,21H,7,9,11H2,(H,24,25)(H,26,28)
• InChIKey: LPHHEVVFNPIADL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[4-(pyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[4-(pyridin-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-[(4-pyridin-2-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• 极化性: 40.37846 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.968229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7760726
• LogD (pH = 7.4): 2.47232
• Log P: 2.5161762
• 摩尔折射率: 102.3688 cm^3

Provided by Chembridge

• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -0.7