6-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase编号: 769559
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: N1(C(=O)CC(C1)Nc1ncc(C#N)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: N#Cc1ccc(nc1)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H18N4O/c20-10-13-5-6-18(21-11-13)22-16-9-19(24)23(12-16)17-7-14-3-1-2-4-15(14)8-17/h1-6,11,16-17H,7-9,12H2,(H,21,22)
• InChIKey: ZWPKZJBNJVGQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 6-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• 别名: 6-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.967644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0347009
• LogD (pH = 7.4): 2.0353348
• Log P: 2.035343
• 摩尔折射率: 92.5782 cm^3
• 极化性: 34.63287 Å^3
• 极化表面积: 69.02 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 3