6-fluoro-2-oxo-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 350290
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: c1(C(=O)NC(Cc2nccnc2)C)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CC(NC(=O)c1cc(=O)[nH]c2c1cc(F)cc2)Cc1cnccn1
• InChI: InChI=1S/C17H15FN4O2/c1-10(6-12-9-19-4-5-20-12)21-17(24)14-8-16(23)22-15-3-2-11(18)7-13(14)15/h2-5,7-10H,6H2,1H3,(H,21,24)(H,22,23)
• InChIKey: PHGBEXSZORGGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-(1-methyl-2-pyrazin-2-ylethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.416023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6718482
• LogD (pH = 7.4): 0.6718524
• Log P: 0.6718528
• 摩尔折射率: 87.1085 cm^3
• 极化性: 32.229343 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 0.51
• LOG S: -2.02
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4