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

• ChemBase编号: 751121
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(C(=O)N(CCc2ncccc2)C)c2c(nc(c3cn(nc3)C)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N(CCc1ccccn1)C)c1cnn(c1)C
• InChI: InChI=1S/C23H23N5O2/c1-27(11-9-17-6-4-5-10-24-17)23(29)20-13-21(16-14-25-28(2)15-16)26-22-12-18(30-3)7-8-19(20)22/h4-8,10,12-15H,9,11H2,1-3H3
• InChIKey: ICAXSQSQMHUPKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 7-methoxy-N-methyl-2-(1-methylpyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide
• 别名: 7-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5133507
• LogD (pH = 7.4): 2.5568566
• Log P: 2.5574427
• 摩尔折射率: 125.6148 cm^3
• 极化性: 46.064735 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.63
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6