6-oxo-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 415859
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)18-21-11-16(20(27)23-18)19(26)22-15-10-17(25)24(12-15)9-8-14-6-4-3-5-7-14/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,22,26)(H,21,23,27)
• InChIKey: TUANNXYCCWOVLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-oxo-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3H-pyrimidine-5-carboxamide
• 别名: 2-isopropyl-6-oxo-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.953188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9950593
• LogD (pH = 7.4): 0.98459643
• Log P: 0.9951967
• 摩尔折射率: 100.8127 cm^3
• 极化性: 38.78156 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 0.34
• LOG S: -3.49
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6