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

• ChemBase ID: 831796
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1cc(n[nH]1)c1ccccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C19H19N7O/c1-2-26-17-16(23-19(26)20)8-13(10-21-17)18(27)22-11-14-9-15(25-24-14)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,20,23)(H,22,27)(H,24,25)
• InChIKey: JAFRXIOVEQBKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919324
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8653688
• LogD (pH = 7.4): 1.9006811
• Log P: 1.901152
• Molar Refractivity: 103.5 cm^3
• Polarizability: 39.849785 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.3
• LOG S: -3.23
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 5