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

• ChemBase编号: 715530
• 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)Nc1nc(C#N)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: N#Cc1cccc(n1)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H18N4O/c20-11-15-6-3-7-18(21-15)22-16-10-19(24)23(12-16)17-8-13-4-1-2-5-14(13)9-17/h1-7,16-17H,8-10,12H2,(H,21,22)
• InChIKey: GTMFNFBSCASCMG-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-2-carbonitrile
• IUPAC传统名: 6-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}pyridine-2-carbonitrile
• 别名: 6-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4207664
• LogD (pH = 7.4): 2.4211879
• Log P: 2.4211931
• 摩尔折射率: 92.2062 cm^3
• 极化性: 34.6389 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: 2.72
• LOG S: -4.11
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 3