N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 445019
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c12C(C(=O)NCc3ccc(N4C(=O)CCC4)cc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C18H21N5O2/c24-15-2-1-9-23(15)13-5-3-12(4-6-13)10-20-18(25)17-16-14(7-8-19-17)21-11-22-16/h3-6,11,17,19H,1-2,7-10H2,(H,20,25)(H,21,22)
• InChIKey: RXCJPTJVFRVBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88435
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5490183
• LogD (pH = 7.4): -0.4098351
• Log P: -0.3099113
• Molar Refractivity: 93.2219 cm^3
• Polarizability: 35.71175 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.42
• LOG S: -1.77
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4