4-(4-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 601515
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1nc2n(c1)cccc2C
• InChI: InChI=1S/C20H17N5O2/c1-14-3-2-8-23-12-17(22-19(14)23)20(27)24-9-10-25(18(26)13-24)16-6-4-15(11-21)5-7-16/h2-8,12H,9-10,13H2,1H3
• InChIKey: RDFZHIBCIFXHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 4-(4-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-oxopiperazin-1-yl)benzonitrile
• 别名: 4-{4-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.288121
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4097458
• LogD (pH = 7.4): 1.4176345
• Log P: 1.417736
• 摩尔折射率: 100.7078 cm^3
• 极化性: 37.16591 Å^3
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.98
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 2