2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide

• ChemBase编号: 756365
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NC1CCCN(C1)c1nccnc1
• InChI: InChI=1S/C14H18N6O3/c21-12(9-20-13(22)7-17-14(20)23)18-10-2-1-5-19(8-10)11-6-15-3-4-16-11/h3-4,6,10H,1-2,5,7-9H2,(H,17,23)(H,18,21)
• InChIKey: PCYFBYOXKVFVFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.81362
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7974958
• LogD (pH = 7.4): -1.7974037
• Log P: -1.7973857
• 摩尔折射率: 80.4748 cm^3
• 极化性: 30.401234 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.02
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4