6-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]amino}pyridine-2-carbonitrile

• ChemBase编号: 430945
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C1(=O)N(CC(C1)Nc1nc(C#N)ccc1)CCCc1ccccc1
• Canonical SMILES: N#Cc1cccc(n1)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H20N4O/c20-13-16-9-4-10-18(21-16)22-17-12-19(24)23(14-17)11-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,17H,5,8,11-12,14H2,(H,21,22)
• InChIKey: NJZSTXSTOAESOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]amino}pyridine-2-carbonitrile
• IUPAC传统名: 6-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]amino}pyridine-2-carbonitrile
• 别名: 6-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]amino}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.054852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7656794
• LogD (pH = 7.4): 2.766101
• Log P: 2.7661061
• 摩尔折射率: 93.8274 cm^3
• 极化性: 35.371082 Å^3
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.39
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 6