N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 387460
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1nc2c(F)cccc2cc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H17FN4O2/c1-11-10-12(2)23(18(25)21-11)9-8-20-17(24)15-7-6-13-4-3-5-14(19)16(13)22-15/h3-7,10H,8-9H2,1-2H3,(H,20,24)
• InChIKey: QSXRUNHRYQSHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.008957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5976614
• LogD (pH = 7.4): 1.5976616
• Log P: 1.5976616
• 摩尔折射率: 92.1009 cm^3
• 极化性: 35.15148 Å^3
• 极化表面积: 74.66 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: 0.92
• LOG S: -2.47
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4