4-hydroxy-N-[(4-hydroxyphenyl)methyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 447686
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: n1c(c(C(=O)NCc2ccc(cc2)O)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCc1ccc(cc1)O
• InChI: InChI=1S/C19H17N3O3/c1-12-2-6-14(7-3-12)17-20-11-16(19(25)22-17)18(24)21-10-13-4-8-15(23)9-5-13/h2-9,11,23H,10H2,1H3,(H,21,24)(H,20,22,25)
• InChIKey: VIXGMLMSEAPNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(4-hydroxyphenyl)methyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(4-hydroxyphenyl)methyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(4-hydroxybenzyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.468041
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.3543954
• LogD (pH = 7.4): 4.3507643
• Log P: 4.3544436
• 摩尔折射率: 106.0376 cm^3
• 极化性: 36.05837 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.11
• LOG S: -3.72
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4