4-hydroxy-N,2-dimethyl-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 604326
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(C(=O)N(Cc2ccc(c3ccccc3)cc2)C)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C20H19N3O2/c1-14-21-12-18(19(24)22-14)20(25)23(2)13-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,21,22,24)
• InChIKey: INQKFFZFZCTIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N,2-dimethyl-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N,2-dimethyl-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-(biphenyl-4-ylmethyl)-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.939612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1832833
• LogD (pH = 7.4): 4.183167
• Log P: 4.183289
• 摩尔折射率: 98.2617 cm^3
• 极化性: 37.978535 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.5
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4