N-(2-methoxyethyl)-2,5,7-trimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 739527
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c2c(nc(c1)C)cc(cc2C)C
• Canonical SMILES: COCCN(C(=O)c1cc(C)nc2c1c(C)cc(c2)C)Cc1cnn(c1)C
• InChI: InChI=1S/C21H26N4O2/c1-14-8-15(2)20-18(10-16(3)23-19(20)9-14)21(26)25(6-7-27-5)13-17-11-22-24(4)12-17/h8-12H,6-7,13H2,1-5H3
• InChIKey: CMAFLYWPMQEIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2,5,7-trimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide
• 别名: N-(2-methoxyethyl)-2,5,7-trimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.665905
• LogD (pH = 7.4): 2.6921186
• Log P: 2.6924634
• 摩尔折射率: 118.0845 cm^3
• 极化性: 41.287983 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.31
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6