N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 397822
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(nc(nc1)c1ccccc1)C)C(=O)NCC(c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C(CNC(=O)c1cnc(nc1C)c1ccccc1)O
• InChI: InChI=1S/C20H19N3O3/c1-13-17(11-21-19(23-13)15-5-3-2-4-6-15)20(26)22-12-18(25)14-7-9-16(24)10-8-14/h2-11,18,24-25H,12H2,1H3,(H,22,26)
• InChIKey: SMGUUIVYAOOKOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.471565
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.427119
• LogD (pH = 7.4): 2.4235523
• Log P: 2.4272056
• 摩尔折射率: 109.256 cm^3
• 极化性: 37.908657 Å^3
• 极化表面积: 95.34 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: 3
• Log P: 1.85
• LOG S: -2.75
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5