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

• ChemBase ID: 592546
• Molecular Formular: C16H11F2N3O3
• Molecular Mass: 331.2736464
• Monoisotopic Mass: 331.07684767
• SMILES: c1(c2c(nc(c1C#N)N)C(OC2)C)c1c2OC(Oc2ccc1)(F)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc3c1OC(O3)(F)F)COC2C
• InChI: InChI=1S/C16H11F2N3O3/c1-7-13-10(6-22-7)12(9(5-19)15(20)21-13)8-3-2-4-11-14(8)24-16(17,18)23-11/h2-4,7H,6H2,1H3,(H2,20,21)
• InChIKey: JZRQVPWTALXVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.01351
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3176134
• LogD (pH = 7.4): 3.3176441
• Log P: 3.3176446
• Molar Refractivity: 77.703 cm^3
• Polarizability: 30.808523 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: 3.65
• LOG S: -5.0
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 1