2-methoxy-N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 373887
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C(C)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cc2CCCc2nc1OC)C(C)C
• InChI: InChI=1S/C21H26N2O2S/c1-14(2)23(13-15-7-5-9-17(11-15)26-4)21(24)18-12-16-8-6-10-19(16)22-20(18)25-3/h5,7,9,11-12,14H,6,8,10,13H2,1-4H3
• InChIKey: PSUHSXOUALZBHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-isopropyl-2-methoxy-N-{[3-(methylsulfanyl)phenyl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-isopropyl-2-methoxy-N-[3-(methylthio)benzyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.497498
• LogD (pH = 7.4): 4.49802
• Log P: 4.498027
• Molar Refractivity: 108.5459 cm^3
• Polarizability: 41.268196 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.49
• LOG S: -5.74
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6