N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 827234
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CC(NC(=O)c2nc(=O)[nH]c(c2)CC(C)C)C1)C1CCCCCC1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NC1CC(=O)N(C1)C1CCCCCC1)C
• InChI: InChI=1S/C20H30N4O3/c1-13(2)9-14-10-17(23-20(27)22-14)19(26)21-15-11-18(25)24(12-15)16-7-5-3-4-6-8-16/h10,13,15-16H,3-9,11-12H2,1-2H3,(H,21,26)(H,22,23,27)
• InChIKey: NREMVEKFSCEMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9296372
• LogD (pH = 7.4): 1.9273968
• Log P: 1.929666
• 摩尔折射率: 103.2778 cm^3
• 极化性: 39.520123 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.08
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5