N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 740194
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C20H20N4O2/c1-3-24(13-15-8-10-21-11-9-15)20(26)17-12-22-18(23-19(17)25)16-6-4-14(2)5-7-16/h4-12H,3,13H2,1-2H3,(H,22,23,25)
• InChIKey: MAQRGXDVCVVVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.783753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8749855
• LogD (pH = 7.4): 3.9836745
• Log P: 3.985498
• 摩尔折射率: 111.5451 cm^3
• 极化性: 38.237877 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.99
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5