3,6-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(oxan-3-yl)quinoline-4-carboxamide

• ChemBase编号: 706649
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c2nc3c(c(C(=O)NC4COCCC4)c2C)cc(cc3)C)cn(nc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NC1CCCOC1)c(c(n2)c1cnn(c1)C)C
• InChI: InChI=1S/C21H24N4O2/c1-13-6-7-18-17(9-13)19(21(26)23-16-5-4-8-27-12-16)14(2)20(24-18)15-10-22-25(3)11-15/h6-7,9-11,16H,4-5,8,12H2,1-3H3,(H,23,26)
• InChIKey: PIBFROGCEHJUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(oxan-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 3,6-dimethyl-2-(1-methylpyrazol-4-yl)-N-(oxan-3-yl)quinoline-4-carboxamide
• 别名: 3,6-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-3-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.689835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1114197
• LogD (pH = 7.4): 3.1115823
• Log P: 3.1115844
• 摩尔折射率: 115.9591 cm^3
• 极化性: 42.020397 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.71
• LOG S: -4.17
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3