2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 680623
• Molecular Formular: C18H13N3O2S
• Molecular Mass: 335.37972
• Monoisotopic Mass: 335.07284767
• SMILES: c12c(c(c3oc(cc3)CO)c(c(n1)N)C#N)CSc1c2cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CSc1c2cccc1
• InChI: InChI=1S/C18H13N3O2S/c19-7-12-16(14-6-5-10(8-22)23-14)13-9-24-15-4-2-1-3-11(15)17(13)21-18(12)20/h1-6,22H,8-9H2,(H2,20,21)
• InChIKey: PXJVIVXRVDLSBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.54605
• LogD (pH = 7.4): 2.5460663
• Log P: 2.5460668
• Molar Refractivity: 94.984 cm^3
• Polarizability: 37.81151 Å^3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.740909
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.2
• LOG S: -5.75
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4