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

• ChemBase ID: 422079
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCn1c(ncc1)CC)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCn1ccnc1CC
• InChI: InChI=1S/C17H23N7O/c1-3-14-19-7-9-23(14)8-5-6-20-16(25)12-10-13-15(21-11-12)24(4-2)17(18)22-13/h7,9-11H,3-6,8H2,1-2H3,(H2,18,22)(H,20,25)
• InChIKey: LDXGGSTZCKXCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373121
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32022932
• LogD (pH = 7.4): 0.5114111
• Log P: 0.70990527
• Molar Refractivity: 96.4318 cm^3
• Polarizability: 36.211952 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.08
• LOG S: -3.31
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 7