N-(2,2-diphenylethyl)-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 534526
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H19N3O2/c1-14-21-13-18(20(25)23-14)19(24)22-12-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,13,17H,12H2,1H3,(H,22,24)(H,21,23,25)
• InChIKey: GQEAXPNFGMCJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-diphenylethyl)-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-(2,2-diphenylethyl)-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-(2,2-diphenylethyl)-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.947093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.10309
• LogD (pH = 7.4): 4.102976
• Log P: 4.1030955
• 摩尔折射率: 97.5504 cm^3
• 极化性: 36.61591 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: 2.87
• LOG S: -4.08
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5