N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 417249
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C23H25N3O2/c1-16-8-6-7-11-19(16)20(18-9-4-3-5-10-18)15-22(27)24-13-12-21-25-17(2)14-23(28)26-21/h3-11,14,20H,12-13,15H2,1-2H3,(H,24,27)(H,25,26,28)
• InChIKey: SWMGINXBNGWAEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 9.247035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0377774
• LogD (pH = 7.4): 3.0324416
• Log P: 3.0378711
• 摩尔折射率: 111.6794 cm^3
• 极化性: 42.27802 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.49
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 7