2-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 832413
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C23H20N4O/c1-15-7-9-17(10-8-15)22-11-20(19-5-3-4-6-21(19)27-22)23(28)26-14-18-13-24-16(2)12-25-18/h3-13H,14H2,1-2H3,(H,26,28)
• InChIKey: JWKQYZHZESKETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 2-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]quinoline-4-carboxamide
• 别名: 2-(4-methylphenyl)-N-[(5-methyl-2-pyrazinyl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.064873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.25343
• LogD (pH = 7.4): 3.253681
• Log P: 3.2536843
• 摩尔折射率: 108.1279 cm^3
• 极化性: 43.981678 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.69
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4