2-{4-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 520721
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H18N6O3/c17-10-11-2-1-5-18-14(11)22-8-6-21(7-9-22)13(23)4-3-12-15(24)20-16(25)19-12/h1-2,5,12H,3-4,6-9H2,(H2,19,20,24,25)
• InChIKey: BPSBJSXFVXYPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[3-(2,5-dioxo-4-imidazolidinyl)propanoyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.635294
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6239858
• LogD (pH = 7.4): -0.6255776
• Log P: -0.6230763
• 摩尔折射率: 88.3728 cm^3
• 极化性: 33.105072 Å^3
• 极化表面积: 118.43 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: -1.37
• LOG S: -2.1
• 极化表面积: 118.43 Å^2
• 可自由旋转的化学键: 4