N-benzyl-N-methyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 693311
• 分子式: C22H18N4O
• 平均质量: 354.40452
• 单一同位素质量: 354.14806122
• SMILES: c1(C(=O)N(Cc2ccccc2)C)cc(nc2c1cccc2)c1cncnc1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cncnc1)Cc1ccccc1
• InChI: InChI=1S/C22H18N4O/c1-26(14-16-7-3-2-4-8-16)22(27)19-11-21(17-12-23-15-24-13-17)25-20-10-6-5-9-18(19)20/h2-13,15H,14H2,1H3
• InChIKey: GQTFWNPEBVFBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-benzyl-N-methyl-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2628925
• LogD (pH = 7.4): 3.2629309
• Log P: 3.2629313
• 摩尔折射率: 104.8922 cm^3
• 极化性: 42.31251 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 2.81
• LOG S: -4.18
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4