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

• ChemBase ID: 741746
• Molecular Formular: C15H20N8O
• Molecular Mass: 328.3723
• Monoisotopic Mass: 328.1760073
• SMILES: n1(c(nc2c1ncc(C(=O)NCCn1nc(nc1C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H20N8O/c1-4-22-13-12(20-15(22)16)7-11(8-18-13)14(24)17-5-6-23-10(3)19-9(2)21-23/h7-8H,4-6H2,1-3H3,(H2,16,20)(H,17,24)
• InChIKey: IBWPEQIULSGADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35115
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.10351626
• LogD (pH = 7.4): 0.13975742
• Log P: 0.14024004
• Molar Refractivity: 101.7899 cm^3
• Polarizability: 33.433865 Å^3
• Polar Surface Area: 116.54 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: -1.06
• LOG S: -2.14
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 5