2-(2,5-dioxoimidazolidin-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 843106
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H20N6O3/c22-12(10-21-13(23)8-19-15(21)24)18-7-11-3-1-6-20(9-11)14-16-4-2-5-17-14/h2,4-5,11H,1,3,6-10H2,(H,18,22)(H,19,24)
• InChIKey: QJAPRVBDXNSQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.913848
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1587044
• LogD (pH = 7.4): -1.1565095
• Log P: -1.1564682
• 摩尔折射率: 86.0254 cm^3
• 极化性: 32.228214 Å^3
• 极化表面积: 107.53 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: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.22
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 5