N-[(4-ethylphenyl)methyl]-4-hydroxy-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 414212
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)N(Cc2ccc(cc2)CC)C)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C20H20N4O2/c1-3-14-7-9-15(10-8-14)13-24(2)20(26)16-12-22-18(23-19(16)25)17-6-4-5-11-21-17/h4-12H,3,13H2,1-2H3,(H,22,23,25)
• InChIKey: VFHUTEPGAMOSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-4-hydroxy-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-4-hydroxy-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-(4-ethylbenzyl)-4-hydroxy-N-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.612088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.443031
• LogD (pH = 7.4): 4.4428067
• Log P: 4.443066
• 摩尔折射率: 111.0255 cm^3
• 极化性: 38.251842 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: 2.22
• LOG S: -3.64
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5