N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(3-methylphenyl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 737334
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N(Cc1cc(ccc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cnc([nH]c1=O)C)Cc1cccc(c1)C
• InChI: InChI=1S/C22H23N3O3/c1-15-5-4-6-18(11-15)14-25(13-17-7-9-19(28-3)10-8-17)22(27)20-12-23-16(2)24-21(20)26/h4-12H,13-14H2,1-3H3,(H,23,24,26)
• InChIKey: CVABDMZTOWAUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(3-methylphenyl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(3-methylphenyl)methyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-(4-methoxybenzyl)-2-methyl-N-(3-methylbenzyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.010634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5231438
• LogD (pH = 7.4): 2.5139606
• Log P: 2.5232651
• 摩尔折射率: 107.7692 cm^3
• 极化性: 41.10446 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.01
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6