5-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 608007
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H24N4O3/c1-11(2)15-18-10-13(16(23)19-15)17(24)20-8-5-12(6-9-20)21-7-3-4-14(21)22/h10-12H,3-9H2,1-2H3,(H,18,19,23)
• InChIKey: ZBEWCMGAHIEQPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-isopropyl-5-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-isopropyl-5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.952298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5573434
• LogD (pH = 7.4): -0.5678275
• Log P: -0.5572058
• 摩尔折射率: 88.8586 cm^3
• 极化性: 34.018707 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.16
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3