N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase编号: 614864
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)C)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C22H18N4O2/c1-14-6-8-15(9-7-14)20-11-18(17-4-2-3-5-19(17)26-20)22(28)23-12-16-10-21(27)25-13-24-16/h2-11,13H,12H2,1H3,(H,23,28)(H,24,25,27)
• InChIKey: SHIXWAPECAAUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• 别名: N-[(6-hydroxy-4-pyrimidinyl)methyl]-2-(4-methylphenyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.682965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9248
• LogD (pH = 7.4): 3.9250154
• Log P: 3.9250407
• 摩尔折射率: 106.8089 cm^3
• 极化性: 42.77966 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.59
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4