N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 706734
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C(c1c(C)cccc1)(CC(=O)NCc1nc(cc(n1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-16-9-7-8-12-20(16)21(19-10-5-4-6-11-19)14-23(27)24-15-22-25-17(2)13-18(3)26-22/h4-13,21H,14-15H2,1-3H3,(H,24,27)
• InChIKey: HHWRCGFJRYIFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.480532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.114971
• LogD (pH = 7.4): 4.1152697
• Log P: 4.1152735
• 摩尔折射率: 108.3409 cm^3
• 极化性: 41.610523 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.13
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6