N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 321703
• Molecular Formular: C20H16FN5O2
• Molecular Mass: 377.3717432
• Monoisotopic Mass: 377.128803
• SMILES: c12n(cnc2cc(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)cn1)C
• Canonical SMILES: O=C(c1cnc2c(c1)ncn2C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H16FN5O2/c1-26-12-25-16-9-14(11-23-18(16)26)19(27)24-10-13-5-4-8-22-20(13)28-17-7-3-2-6-15(17)21/h2-9,11-12H,10H2,1H3,(H,24,27)
• InChIKey: JJHJKWZCPPXKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -3.8

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.284996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4510434
• LogD (pH = 7.4): 2.451527
• Log P: 2.4515333
• Molar Refractivity: 100.8624 cm^3
• Polarizability: 38.23476 Å^3
• Polar Surface Area: 81.93 Å^2