2-amino-4-(4-fluoro-3-methoxyphenyl)-6-(furan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 466015
• Molecular Formular: C17H12FN3O2
• Molecular Mass: 309.2944832
• Monoisotopic Mass: 309.09135486
• SMILES: c1(c(cc(nc1N)c1occc1)c1cc(c(cc1)F)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)OC)F)c1ccco1
• InChI: InChI=1S/C17H12FN3O2/c1-22-16-7-10(4-5-13(16)18)11-8-14(15-3-2-6-23-15)21-17(20)12(11)9-19/h2-8H,1H3,(H2,20,21)
• InChIKey: DJCAUCQJMGIABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-fluoro-3-methoxyphenyl)-6-(furan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(4-fluoro-3-methoxyphenyl)-6-(furan-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(4-fluoro-3-methoxyphenyl)-6-(2-furyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.96607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1027627
• LogD (pH = 7.4): 3.1027794
• Log P: 3.1027796
• Molar Refractivity: 83.6075 cm^3
• Polarizability: 33.341206 Å^3
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -4.78
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 3