4-hydroxy-N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 844820
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(c(C(=O)NC(c2ccc(cc2)C)CCO)cnc1c1cnccc1)O
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-13-4-6-14(7-5-13)17(8-10-25)23-19(26)16-12-22-18(24-20(16)27)15-3-2-9-21-11-15/h2-7,9,11-12,17,25H,8,10H2,1H3,(H,23,26)(H,22,24,27)
• InChIKey: RBELFUNYJAZQCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.8416557
• Log P: 2.841948
• 摩尔折射率: 112.7277 cm^3
• 极化性: 38.869125 Å^3
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.747423
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8339667

Provided by Chembridge

• Log P: 2.32
• LOG S: -3.84
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 3