2-amino-6-(4-chloro-3-methylphenyl)-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile

• ChemBase ID: 647349
• Molecular Formular: C18H14ClN3O2
• Molecular Mass: 339.77566
• Monoisotopic Mass: 339.07745438
• SMILES: c1(c(c2oc(cc2)CO)cc(nc1N)c1cc(c(cc1)Cl)C)C#N
• Canonical SMILES: OCc1ccc(o1)c1cc(nc(c1C#N)N)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C18H14ClN3O2/c1-10-6-11(2-4-15(10)19)16-7-13(14(8-20)18(21)22-16)17-5-3-12(9-23)24-17/h2-7,23H,9H2,1H3,(H2,21,22)
• InChIKey: XABZQSLPPSMNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-chloro-3-methylphenyl)-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(4-chloro-3-methylphenyl)-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(4-chloro-3-methylphenyl)-4-[5-(hydroxymethyl)-2-furyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.745335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.387793
• LogD (pH = 7.4): 3.387865
• Log P: 3.3878663
• Molar Refractivity: 93.4673 cm^3
• Polarizability: 37.260933 Å^3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.78
• LOG S: -5.17
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 3