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

• ChemBase ID: 510843
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-2-{[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• Synonyms: 6-methyl-2-{[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.796364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0603595
• LogD (pH = 7.4): 2.0669725
• Log P: 2.0670574
• Molar Refractivity: 94.1899 cm^3
• Polarizability: 35.28977 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -4.12
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 5