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

• ChemBase编号: 510843
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c(C#N)ccc(n1)C)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: N#Cc1ccc(nc1NC1CC(=O)N(C1)CCc1ccccc1)C
• InChI: InChI=1S/C19H20N4O/c1-14-7-8-16(12-20)19(21-14)22-17-11-18(24)23(13-17)10-9-15-5-3-2-4-6-15/h2-8,17H,9-11,13H2,1H3,(H,21,22)
• InChIKey: ORZOQZPULIWIMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.796364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0603595
• LogD (pH = 7.4): 2.0669725
• Log P: 2.0670574
• 摩尔折射率: 94.1899 cm^3
• 极化性: 35.28977 Å^3
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5
• 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: -4.12
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5