N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 620800
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C(=O)(c1c(nc(nc1)C)C)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H20N4O2/c1-13-18(12-22-14(2)23-13)20(25)24-19(16-8-10-21-11-9-16)15-4-6-17(26-3)7-5-15/h4-12,19H,1-3H3,(H,24,25)
• InChIKey: QKOCEFHUTIGSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[(4-methoxyphenyl)(4-pyridinyl)methyl]-2,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.637552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7438483
• LogD (pH = 7.4): 1.8496739
• Log P: 1.8512511
• 摩尔折射率: 99.115 cm^3
• 极化性: 37.544247 Å^3
• 极化表面积: 77.0 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: 1.72
• LOG S: -4.5
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4