8-fluoro-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 578777
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: n1c(C(=O)N(C(c2ncncc2)C)C)ccc2c1c(F)ccc2
• Canonical SMILES: CN(C(=O)c1ccc2c(n1)c(F)ccc2)C(c1ccncn1)C
• InChI: InChI=1S/C17H15FN4O/c1-11(14-8-9-19-10-20-14)22(2)17(23)15-7-6-12-4-3-5-13(18)16(12)21-15/h3-11H,1-2H3
• InChIKey: WQDQTLVXSPIAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-[1-(4-pyrimidinyl)ethyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4086218
• LogD (pH = 7.4): 2.4086437
• Log P: 2.408644
• 摩尔折射率: 83.9441 cm^3
• 极化性: 32.76442 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.8
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3