6-(2-methylpropyl)-2-oxo-N-(4-pentanamidophenyl)-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 545933
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(=O)[nH]c(cc1C(=O)Nc1ccc(NC(=O)CCCC)cc1)CC(C)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)c1cc(CC(C)C)[nH]c(=O)n1
• InChI: InChI=1S/C20H26N4O3/c1-4-5-6-18(25)21-14-7-9-15(10-8-14)22-19(26)17-12-16(11-13(2)3)23-20(27)24-17/h7-10,12-13H,4-6,11H2,1-3H3,(H,21,25)(H,22,26)(H,23,24,27)
• InChIKey: YJIPPIQEHMNNFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylpropyl)-2-oxo-N-(4-pentanamidophenyl)-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 6-(2-methylpropyl)-2-oxo-N-(4-pentanamidophenyl)-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-2-oxo-N-[4-(pentanoylamino)phenyl]-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.126726
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.287122
• LogD (pH = 7.4): 3.2864099
• Log P: 3.287131
• 摩尔折射率: 107.8121 cm^3
• 极化性: 39.479218 Å^3
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.36
• LOG S: -3.92
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 8