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

• ChemBase ID: 489523
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(cc(n1)C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H19N7O/c1-4-23-14-12(22-16(23)17)6-11(7-18-14)15(24)19-8-13-20-9(2)5-10(3)21-13/h5-7H,4,8H2,1-3H3,(H2,17,22)(H,19,24)
• InChIKey: GIPWRPMFNLAYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080047
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5566687
• LogD (pH = 7.4): 0.59228057
• Log P: 0.5927552
• Molar Refractivity: 90.5289 cm^3
• Polarizability: 33.85304 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.0
• LOG S: -2.3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 4