2-amino-3-ethyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 481381
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1oc(C(=O)NC)cc1)c2)N)CC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C16H18N6O3/c1-3-22-13-11(21-16(22)17)6-9(7-19-13)14(23)20-8-10-4-5-12(25-10)15(24)18-2/h4-7H,3,8H2,1-2H3,(H2,17,21)(H,18,24)(H,20,23)
• InChIKey: LPLADTPIGMUXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-({5-[(methylamino)carbonyl]-2-furyl}methyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.625766
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3371974
• LogD (pH = 7.4): -0.302014
• Log P: -0.3015447
• Molar Refractivity: 91.4144 cm^3
• Polarizability: 33.72339 Å^3
• Polar Surface Area: 128.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.81
• LOG S: -3.13
• Polar Surface Area: 128.07 Å^2
• Rotatable Bonds: 5