7-fluoro-2-methyl-N-{3-[(pyridin-3-yl)amino]propyl}quinoline-4-carboxamide

• ChemBase编号: 527950
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c12c(c(C(=O)NCCCNc3cnccc3)cc(n1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCCNc1cccnc1)C
• InChI: InChI=1S/C19H19FN4O/c1-13-10-17(16-6-5-14(20)11-18(16)24-13)19(25)23-9-3-8-22-15-4-2-7-21-12-15/h2,4-7,10-12,22H,3,8-9H2,1H3,(H,23,25)
• InChIKey: ANURDIDCDRSQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-{3-[(pyridin-3-yl)amino]propyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[3-(pyridin-3-ylamino)propyl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[3-(3-pyridinylamino)propyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.04836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2856072
• LogD (pH = 7.4): 1.5896703
• Log P: 1.5960753
• 摩尔折射率: 95.7536 cm^3
• 极化性: 36.550667 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: 1.34
• LOG S: -2.81
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6