8-fluoro-N-[2-(4-phenylpyrimidin-2-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 520278
• 分子式: C22H17FN4O
• 平均质量: 372.3949832
• 单一同位素质量: 372.1386394
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C22H17FN4O/c23-17-8-4-7-16-9-10-19(27-21(16)17)22(28)25-14-12-20-24-13-11-18(26-20)15-5-2-1-3-6-15/h1-11,13H,12,14H2,(H,25,28)
• InChIKey: CBCDBJVCITYYKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.64
• 极化表面积: 67.77 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.020855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.175304
• LogD (pH = 7.4): 4.1753526
• Log P: 4.1753535
• 摩尔折射率: 104.05 cm^3
• 极化性: 41.889633 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5