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

• ChemBase ID: 504628
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n(ccn1)CCC)c2)N)CC
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C16H21N7O/c1-3-6-22-7-5-18-13(22)10-20-15(24)11-8-12-14(19-9-11)23(4-2)16(17)21-12/h5,7-9H,3-4,6,10H2,1-2H3,(H2,17,21)(H,20,24)
• InChIKey: HURZUJMOWKCSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.277721
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12963453
• LogD (pH = 7.4): 0.684329
• Log P: 0.701594
• Molar Refractivity: 91.622 cm^3
• Polarizability: 34.370316 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: -2.79
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 6