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

• ChemBase ID: 480182
• Molecular Formular: C16H11F2N3O3
• Molecular Mass: 331.2736464
• Monoisotopic Mass: 331.07684767
• SMILES: c1(c(c(nc2c1COCC2)N)C#N)c1c2OC(Oc2ccc1)(F)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc3c1OC(O3)(F)F)COCC2
• InChI: InChI=1S/C16H11F2N3O3/c17-16(18)23-12-3-1-2-8(14(12)24-16)13-9(6-19)15(20)21-11-4-5-22-7-10(11)13/h1-3H,4-5,7H2,(H2,20,21)
• InChIKey: WBPSHJBGNUDECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.386267
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9845965
• LogD (pH = 7.4): 2.9858768
• Log P: 2.985893
• Molar Refractivity: 77.9085 cm^3
• Polarizability: 30.739592 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -4.77
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 1