2-{4-[2,5-dioxo-4-(pyridin-2-yl)imidazolidin-4-yl]piperidin-1-yl}-6-methylpyridine-3-carbonitrile

• ChemBase编号: 616291
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C1CCN(c2c(C#N)ccc(n2)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)C1(NC(=O)NC1=O)c1ccccn1)C
• InChI: InChI=1S/C20H20N6O2/c1-13-5-6-14(12-21)17(23-13)26-10-7-15(8-11-26)20(16-4-2-3-9-22-16)18(27)24-19(28)25-20/h2-6,9,15H,7-8,10-11H2,1H3,(H2,24,25,27,28)
• InChIKey: KUQSDRNOZIBMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2,5-dioxo-4-(pyridin-2-yl)imidazolidin-4-yl]piperidin-1-yl}-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[2,5-dioxo-4-(pyridin-2-yl)imidazolidin-4-yl]piperidin-1-yl}-6-methylpyridine-3-carbonitrile
• 别名: 2-[4-(2,5-dioxo-4-pyridin-2-ylimidazolidin-4-yl)piperidin-1-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.072895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4617902
• LogD (pH = 7.4): 1.4639575
• Log P: 1.4731233
• 摩尔折射率: 102.0771 cm^3
• 极化性: 38.58474 Å^3
• 极化表面积: 111.01 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -3.22
• 极化表面积: 111.01 Å^2
• 可自由旋转的化学键: 3