2-(4-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 456812
• Molecular Formular: C19H20N8O
• Molecular Mass: 376.4151
• Monoisotopic Mass: 376.1760073
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(c3c(C#N)cccn3)CC1)c2)N)CC
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C19H20N8O/c1-2-27-17-15(24-19(27)21)10-14(12-23-17)18(28)26-8-6-25(7-9-26)16-13(11-20)4-3-5-22-16/h3-5,10,12H,2,6-9H2,1H3,(H2,21,24)
• InChIKey: CFQMMSTVEZLZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-{4-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0777336
• LogD (pH = 7.4): 1.1137358
• Log P: 1.1142153
• Molar Refractivity: 105.8818 cm^3
• Polarizability: 38.99081 Å^3
• Polar Surface Area: 116.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.69
• LOG S: -3.81
• Polar Surface Area: 116.96 Å^2
• Rotatable Bonds: 3