4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 472463
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C)c1ccccn1
• InChI: InChI=1S/C21H22N4O3/c1-14-7-9-15(10-8-14)19-23-12-16(20(26)24-19)21(27)25(2)18(13-28-3)17-6-4-5-11-22-17/h4-12,18H,13H2,1-3H3,(H,23,24,26)
• InChIKey: ZUNPDXUSAIGHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.780279
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8380475
• LogD (pH = 7.4): 3.8501341
• Log P: 3.8504703
• 摩尔折射率: 117.0631 cm^3
• 极化性: 40.77407 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.86
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6