2-amino-4-(4-hydroxy-3-methoxyphenyl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 399569
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: c1(c(c2c(nc1N)CCOC2)c1cc(c(cc1)O)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)OC)O)COCC2
• InChI: InChI=1S/C16H15N3O3/c1-21-14-6-9(2-3-13(14)20)15-10(7-17)16(18)19-12-4-5-22-8-11(12)15/h2-3,6,20H,4-5,8H2,1H3,(H2,18,19)
• InChIKey: ZLFVYNHCWGIPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.773106
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5032934
• LogD (pH = 7.4): 1.4907242
• Log P: 1.5086786
• Molar Refractivity: 82.5158 cm^3
• Polarizability: 31.876524 Å^3
• Polar Surface Area: 101.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -2.87
• Polar Surface Area: 101.39 Å^2
• Rotatable Bonds: 2