2-amino-4-(6-ethoxypyridin-3-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 351573
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1(c(nc2c(c1c1cnc(cc1)OCC)COCC2)N)C#N
• Canonical SMILES: CCOc1ccc(cn1)c1c(C#N)c(N)nc2c1COCC2
• InChI: InChI=1S/C16H16N4O2/c1-2-22-14-4-3-10(8-19-14)15-11(7-17)16(18)20-13-5-6-21-9-12(13)15/h3-4,8H,2,5-6,9H2,1H3,(H2,18,20)
• InChIKey: KDUFDWQKZMVENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(6-ethoxypyridin-3-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(6-ethoxypyridin-3-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(6-ethoxypyridin-3-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.438087
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5426897
• LogD (pH = 7.4): 1.5457972
• Log P: 1.5458369
• Molar Refractivity: 83.4401 cm^3
• Polarizability: 32.220642 Å^3
• Polar Surface Area: 94.05 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: 2.41
• LOG S: -3.68
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 3