2-amino-6-(4-hydroxy-2-methylphenyl)-4-(oxolan-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 854367
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c1(c(nc(cc1C1COCC1)c1c(cc(cc1)O)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1COCC1)c1ccc(cc1C)O
• InChI: InChI=1S/C17H17N3O2/c1-10-6-12(21)2-3-13(10)16-7-14(11-4-5-22-9-11)15(8-18)17(19)20-16/h2-3,6-7,11,21H,4-5,9H2,1H3,(H2,19,20)
• InChIKey: MWDMGMVQJWMNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-hydroxy-2-methylphenyl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(4-hydroxy-2-methylphenyl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(4-hydroxy-2-methylphenyl)-4-(tetrahydrofuran-3-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.123331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.674672
• LogD (pH = 7.4): 2.6679091
• Log P: 2.6760108
• Molar Refractivity: 85.485 cm^3
• Polarizability: 32.96778 Å^3
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -3.02
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 2