2-ethyl-N-methyl-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 418280
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: C(=O)(c1cnc(nc1)CC)N(Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O/c1-3-20-22-13-19(14-23-20)21(25)24(2)15-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3
• InChIKey: PPMMCZMVNBDSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-(4-biphenylylmethyl)-2-ethyl-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8353221
• LogD (pH = 7.4): 3.835334
• Log P: 3.8353343
• 摩尔折射率: 100.5942 cm^3
• 极化性: 39.248848 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.98
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5