N-(2-hydroxy-1-phenylethyl)-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 740656
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(C(=O)NC(c2ccccc2)CO)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: OCC(c1ccccc1)NC(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C20H19N3O2/c1-14-21-12-17(19(22-14)16-10-6-3-7-11-16)20(25)23-18(13-24)15-8-4-2-5-9-15/h2-12,18,24H,13H2,1H3,(H,23,25)
• InChIKey: OTDGYENWUKWFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-1-phenylethyl)-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-(2-hydroxy-1-phenylethyl)-2-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-(2-hydroxy-1-phenylethyl)-2-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.021802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7064917
• LogD (pH = 7.4): 2.7066538
• Log P: 2.706656
• 摩尔折射率: 96.6611 cm^3
• 极化性: 38.00136 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.6
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5