8-fluoro-N-[1-(pyrazin-2-yl)propan-2-yl]quinoline-2-carboxamide

• ChemBase编号: 729204
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: n1c(C(=O)NC(Cc2nccnc2)C)ccc2c1c(F)ccc2
• Canonical SMILES: CC(NC(=O)c1ccc2c(n1)c(F)ccc2)Cc1cnccn1
• InChI: InChI=1S/C17H15FN4O/c1-11(9-13-10-19-7-8-20-13)21-17(23)15-6-5-12-3-2-4-14(18)16(12)22-15/h2-8,10-11H,9H2,1H3,(H,21,23)
• InChIKey: PPOGNOADRNXMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[1-(pyrazin-2-yl)propan-2-yl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[1-(pyrazin-2-yl)propan-2-yl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[1-methyl-2-(2-pyrazinyl)ethyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.120676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7579527
• LogD (pH = 7.4): 1.757957
• Log P: 1.757957
• 摩尔折射率: 82.6936 cm^3
• 极化性: 32.76277 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.41
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4