7-fluoro-2-methyl-4-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]quinoline

• ChemBase编号: 598568
• 分子式: C22H18FN5O
• 平均质量: 387.4096232
• 单一同位素质量: 387.14953844
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCc2c(C1c1cccnc1)nc[nH]2)C
• InChI: InChI=1S/C22H18FN5O/c1-13-9-17(16-5-4-15(23)10-19(16)27-13)22(29)28-8-6-18-20(26-12-25-18)21(28)14-3-2-7-24-11-14/h2-5,7,9-12,21H,6,8H2,1H3,(H,25,26)
• InChIKey: VMNQDKRQVWBFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[4-(3-pyridinyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}quinoline

理论计算性质

JChem

• Acid pKa: 12.33188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3373562
• LogD (pH = 7.4): 1.8281573
• Log P: 1.8403851
• 摩尔折射率: 106.2027 cm^3
• 极化性: 41.08244 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.27
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2