8-fluoro-N-{2-[(pyridin-3-yl)amino]ethyl}quinoline-2-carboxamide

• ChemBase编号: 475581
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCNc1cccnc1
• InChI: InChI=1S/C17H15FN4O/c18-14-5-1-3-12-6-7-15(22-16(12)14)17(23)21-10-9-20-13-4-2-8-19-11-13/h1-8,11,20H,9-10H2,(H,21,23)
• InChIKey: PPNAQWBJLNYYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{2-[(pyridin-3-yl)amino]ethyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[2-(pyridin-3-ylamino)ethyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[2-(3-pyridinylamino)ethyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.009323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5141367
• LogD (pH = 7.4): 1.7852142
• Log P: 1.7905957
• 摩尔折射率: 85.9247 cm^3
• 极化性: 32.955944 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.03
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5