N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 499387
• Molecular Formular: C19H18FN5O2
• Molecular Mass: 367.3769232
• Monoisotopic Mass: 367.14445306
• SMILES: N1(C(=O)CC(NC(=O)c2cc3c(n(cn3)C)nc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C19H18FN5O2/c1-24-11-22-16-6-13(8-21-18(16)24)19(27)23-15-7-17(26)25(10-15)9-12-2-4-14(20)5-3-12/h2-6,8,11,15H,7,9-10H2,1H3,(H,23,27)
• InChIKey: FMKHVXSQLCQPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.528374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8176735
• LogD (pH = 7.4): 0.81810325
• Log P: 0.8181088
• Molar Refractivity: 96.5658 cm^3
• Polarizability: 36.675743 Å^3
• Polar Surface Area: 80.12 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: 0.86
• LOG S: -2.61
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4