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

• ChemBase编号: 477573
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCNc1ncccc1C
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCNc1ncccc1C
• InChI: InChI=1S/C18H17FN4O/c1-12-4-3-9-20-17(12)21-10-11-22-18(24)15-8-7-13-5-2-6-14(19)16(13)23-15/h2-9H,10-11H2,1H3,(H,20,21)(H,22,24)
• InChIKey: UCAAJMIOVPWHHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.009312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6456265
• LogD (pH = 7.4): 2.728004
• Log P: 2.8984747
• 摩尔折射率: 91.2794 cm^3
• 极化性: 34.719864 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: 2.56
• LOG S: -3.75
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5