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

• ChemBase ID: 463640
• Molecular Formular: C15H18N8O2
• Molecular Mass: 342.35582
• Monoisotopic Mass: 342.15527186
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1nc(cc(n1)O)N)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C15H18N8O2/c1-2-23-13-9(20-15(23)17)5-8(7-19-13)14(25)18-4-3-11-21-10(16)6-12(24)22-11/h5-7H,2-4H2,1H3,(H2,17,20)(H,18,25)(H3,16,21,22,24)
• InChIKey: LETRNDSDGCOVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.069955
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.5385461
• LogD (pH = 7.4): 0.5741823
• Log P: 0.57466656
• Molar Refractivity: 93.3536 cm^3
• Polarizability: 33.96378 Å^3
• Polar Surface Area: 157.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -1.42
• LOG S: -2.36
• Polar Surface Area: 157.86 Å^2
• Rotatable Bonds: 5