2-amino-7-hydroxy-4-[5-(hydroxymethyl)furan-2-yl]-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase ID: 542452
• Molecular Formular: C18H13N3O3
• Molecular Mass: 319.31412
• Monoisotopic Mass: 319.09569129
• SMILES: c12c(c(c3oc(cc3)CO)c(c(n1)N)C#N)Cc1c2ccc(c1)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)Cc1c2ccc(c1)O
• InChI: InChI=1S/C18H13N3O3/c19-7-14-16(15-4-2-11(8-22)24-15)13-6-9-5-10(23)1-3-12(9)17(13)21-18(14)20/h1-5,22-23H,6,8H2,(H2,20,21)
• InChIKey: XGSXAHYOOFFVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-hydroxy-4-[5-(hydroxymethyl)furan-2-yl]-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-7-hydroxy-4-[5-(hydroxymethyl)furan-2-yl]-5H-indeno[1,2-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-7-hydroxy-4-[5-(hydroxymethyl)-2-furyl]-5H-indeno[1,2-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.285638
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0852115
• LogD (pH = 7.4): 2.0798008
• Log P: 2.0853832
• Molar Refractivity: 89.2814 cm^3
• Polarizability: 35.26974 Å^3
• Polar Surface Area: 116.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.17
• LOG S: -4.18
• Polar Surface Area: 116.3 Å^2
• Rotatable Bonds: 2