N-[(4-methoxyphenyl)methyl]-N-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 482318
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: C(=O)(c1cnc(nc1)c1ccccc1)N(Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cnc(nc1)c1ccccc1)C
• InChI: InChI=1S/C20H19N3O2/c1-23(14-15-8-10-18(25-2)11-9-15)20(24)17-12-21-19(22-13-17)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3
• InChIKey: GBPRQRWVLDDAAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1766627
• LogD (pH = 7.4): 3.1766655
• Log P: 3.1766655
• 摩尔折射率: 108.081 cm^3
• 极化性: 37.448772 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.76
• LOG S: -3.98
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5