2-amino-4-[2-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 713606
• Molecular Formular: C16H14F2N4O
• Molecular Mass: 316.3053664
• Monoisotopic Mass: 316.11356753
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(OC(F)F)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1OC(F)F)CNCC2
• InChI: InChI=1S/C16H14F2N4O/c17-16(18)23-13-4-2-1-3-9(13)14-10(7-19)15(20)22-12-5-6-21-8-11(12)14/h1-4,16,21H,5-6,8H2,(H2,20,22)
• InChIKey: VLUBPVCAPHXTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.440025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67978024
• LogD (pH = 7.4): 0.6692499
• Log P: 2.4215744
• Molar Refractivity: 82.2247 cm^3
• Polarizability: 31.521734 Å^3
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -2.35
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 3