N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(oxan-4-yl)quinoline-4-carboxamide

• ChemBase编号: 561678
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(C2CCOCC2)C)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N(C2CCOCC2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H24N4O2/c1-14-5-4-6-17-18(21(26)25(3)16-7-9-27-10-8-16)11-19(23-20(14)17)15-12-22-24(2)13-15/h4-6,11-13,16H,7-10H2,1-3H3
• InChIKey: DFNDLGJAARSJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(oxan-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-(oxan-4-yl)quinoline-4-carboxamide
• 别名: N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.364365
• LogD (pH = 7.4): 2.3644352
• Log P: 2.3644361
• 摩尔折射率: 116.0354 cm^3
• 极化性: 42.102306 Å^3
• 极化表面积: 60.25 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: 1.42
• LOG S: -3.07
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3