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

• ChemBase ID: 664309
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCN1c3c(CCC1)cccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H26N6O/c1-2-27-19-17(25-21(27)22)13-16(14-24-19)20(28)23-10-6-12-26-11-5-8-15-7-3-4-9-18(15)26/h3-4,7,9,13-14H,2,5-6,8,10-12H2,1H3,(H2,22,25)(H,23,28)
• InChIKey: XKQOUUZMNVBAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.37327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0466356
• LogD (pH = 7.4): 2.3679323
• Log P: 2.3735998
• Molar Refractivity: 111.8519 cm^3
• Polarizability: 41.638557 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.02
• LOG S: -4.82
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6