2-amino-4-(1-benzofuran-2-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 411978
• Molecular Formular: C17H13N3O2
• Molecular Mass: 291.30402
• Monoisotopic Mass: 291.10077667
• SMILES: c1(c2c(c(nc3c2COCC3)N)C#N)oc2c(c1)cccc2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc3c(o1)cccc3)COCC2
• InChI: InChI=1S/C17H13N3O2/c18-8-11-16(12-9-21-6-5-13(12)20-17(11)19)15-7-10-3-1-2-4-14(10)22-15/h1-4,7H,5-6,9H2,(H2,19,20)
• InChIKey: QZCXZJXCBXZSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(1-benzofuran-2-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(1-benzofuran-2-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(1-benzofuran-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.163494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0488183
• LogD (pH = 7.4): 2.049037
• Log P: 2.0490396
• Molar Refractivity: 82.7903 cm^3
• Polarizability: 33.165382 Å^3
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -4.38
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 1