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

• ChemBase ID: 670977
• Molecular Formular: C15H17N7O2
• Molecular Mass: 327.34118
• Monoisotopic Mass: 327.14437282
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(nc(c1)O)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H17N7O2/c1-3-22-13-11(21-15(22)16)4-9(6-17-13)14(24)18-7-10-5-12(23)20-8(2)19-10/h4-6H,3,7H2,1-2H3,(H2,16,21)(H,18,24)(H,19,20,23)
• InChIKey: SUUXWEDEZGVPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.956526
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.70315856
• LogD (pH = 7.4): 0.738469
• Log P: 0.73895186
• Molar Refractivity: 88.2318 cm^3
• Polarizability: 32.733433 Å^3
• Polar Surface Area: 131.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.77
• LOG S: -2.08
• Polar Surface Area: 131.84 Å^2
• Rotatable Bonds: 4