2-amino-3-ethyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 718724
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1ccc(n3ncnc3)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H18N8O/c1-2-25-16-15(24-18(25)19)7-13(9-21-16)17(27)22-8-12-3-5-14(6-4-12)26-11-20-10-23-26/h3-7,9-11H,2,8H2,1H3,(H2,19,24)(H,22,27)
• InChIKey: WWWHRCBCOBJTMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381455
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0074373
• LogD (pH = 7.4): 1.0427197
• Log P: 1.04319
• Molar Refractivity: 102.7067 cm^3
• Polarizability: 38.291824 Å^3
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.4
• LOG S: -2.54
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 5