6-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 456260
• 分子式: C22H20FN5O
• 平均质量: 389.4255032
• 单一同位素质量: 389.16518851
• SMILES: c1(C(=O)N(CCc2ncccc2)C)c2c(nc(c3cn(nc3)C)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H20FN5O/c1-27(10-8-17-5-3-4-9-24-17)22(29)19-12-21(15-13-25-28(2)14-15)26-20-7-6-16(23)11-18(19)20/h3-7,9,11-14H,8,10H2,1-2H3
• InChIKey: UCXQGOQVTAJFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-2-(1-methylpyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(2-pyridin-2-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8138018
• LogD (pH = 7.4): 2.857231
• Log P: 2.857816
• 摩尔折射率: 119.368 cm^3
• 极化性: 43.176323 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.49
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5