2-amino-3-ethyl-N-[(4-hydroxyphenyl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 597603
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1ccc(cc1)O)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc(cc1)O
• InChI: InChI=1S/C16H17N5O2/c1-2-21-14-13(20-16(21)17)7-11(9-18-14)15(23)19-8-10-3-5-12(22)6-4-10/h3-7,9,22H,2,8H2,1H3,(H2,17,20)(H,19,23)
• InChIKey: OLIFTMJNHLFPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-[(4-hydroxyphenyl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-[(4-hydroxyphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-(4-hydroxybenzyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.48907
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3046267
• LogD (pH = 7.4): 1.336354
• Log P: 1.3403258
• Molar Refractivity: 87.1518 cm^3
• Polarizability: 32.70744 Å^3
• Polar Surface Area: 106.06 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: 0.56
• LOG S: -2.02
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 4