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

• ChemBase编号: 631027
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)CC(c1ccc(cc1)C)c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C22H23N3O2/c1-15-8-10-18(11-9-15)19(17-6-4-3-5-7-17)13-21(26)23-14-20-24-16(2)12-22(27)25-20/h3-12,19H,13-14H2,1-2H3,(H,23,26)(H,24,25,27)
• InChIKey: IXWFEDZPICKJEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.111471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8007476
• LogD (pH = 7.4): 2.793461
• Log P: 2.8008585
• 摩尔折射率: 106.98 cm^3
• 极化性: 40.434345 Å^3
• 极化表面积: 70.56 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: 2
• Log P: 2.05
• LOG S: -3.59
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6