4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}-2-methoxypyridine-3-carbonitrile

• ChemBase ID: 721218
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: N1(C(=O)CC(Nc2c(c(ncc2)OC)C#N)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: N#Cc1c(ccnc1OC)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H20N4O2/c1-26-20-17(11-21)18(6-7-22-20)23-15-10-19(25)24(12-15)16-8-13-4-2-3-5-14(13)9-16/h2-7,15-16H,8-10,12H2,1H3,(H,22,23)
• InChIKey: BVOBOHKHCXJBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}-2-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}-2-methoxypyridine-3-carbonitrile
• Synonyms: 4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}-2-methoxynicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8752518
• LogD (pH = 7.4): 1.877641
• Log P: 1.8776716
• Molar Refractivity: 99.0414 cm^3
• Polarizability: 37.15989 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -4.64
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 4