2-methoxy-4-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase编号: 531189
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C1(=O)N(CC(C1)Nc1c(c(ncc1)OC)C#N)CCCc1ccccc1
• Canonical SMILES: N#Cc1c(ccnc1OC)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-26-20-17(13-21)18(9-10-22-20)23-16-12-19(25)24(14-16)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,16H,5,8,11-12,14H2,1H3,(H,22,23)
• InChIKey: MRZWBMGTIRPFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]amino}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.220165
• LogD (pH = 7.4): 2.2225542
• Log P: 2.2225847
• 摩尔折射率: 100.6626 cm^3
• 极化性: 37.888714 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.92
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 7