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

• ChemBase ID: 837769
• Molecular Formular: C16H20N8O2
• Molecular Mass: 356.3824
• Monoisotopic Mass: 356.17092192
• SMILES: n1(c(nc2c1ncc(C(=O)NCCNc1[nH]c(=O)cc(n1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H20N8O2/c1-3-24-13-11(22-15(24)17)7-10(8-20-13)14(26)18-4-5-19-16-21-9(2)6-12(25)23-16/h6-8H,3-5H2,1-2H3,(H2,17,22)(H,18,26)(H2,19,21,23,25)
• InChIKey: VPXQFQMCLZFXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.10197
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.61726207
• LogD (pH = 7.4): -0.56626576
• Log P: -0.5578876
• Molar Refractivity: 97.3315 cm^3
• Polarizability: 35.719498 Å^3
• Polar Surface Area: 139.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.22
• LOG S: -3.32
• Polar Surface Area: 143.61 Å^2
• Rotatable Bonds: 6