8-fluoro-N-{3-[(5-methylpyridin-2-yl)amino]propyl}quinoline-2-carboxamide

• ChemBase编号: 381441
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H19FN4O/c1-13-6-9-17(23-12-13)21-10-3-11-22-19(25)16-8-7-14-4-2-5-15(20)18(14)24-16/h2,4-9,12H,3,10-11H2,1H3,(H,21,23)(H,22,25)
• InChIKey: JDDXWQQGTJUECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{3-[(5-methylpyridin-2-yl)amino]propyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{3-[(5-methylpyridin-2-yl)amino]propyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.02634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7391607
• LogD (pH = 7.4): 2.811422
• Log P: 2.9584343
• 摩尔折射率: 96.1448 cm^3
• 极化性: 36.559868 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.14
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6