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

• ChemBase ID: 727142
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: n1(c(nc2c1ncc(C(=O)NCCn1c(=O)nc(cc1C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H21N7O2/c1-4-23-14-13(22-16(23)18)8-12(9-20-14)15(25)19-5-6-24-11(3)7-10(2)21-17(24)26/h7-9H,4-6H2,1-3H3,(H2,18,22)(H,19,25)
• InChIKey: UTNWMJTZWNHHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35582
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.25235048
• LogD (pH = 7.4): -0.21715866
• Log P: -0.21668945
• Molar Refractivity: 98.8604 cm^3
• Polarizability: 36.399197 Å^3
• Polar Surface Area: 118.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.12
• LOG S: -2.66
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 5