2-amino-4-(2,2-dimethyloxan-4-yl)-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile

• ChemBase ID: 770217
• Molecular Formular: C19H18F3N3O
• Molecular Mass: 361.3609296
• Monoisotopic Mass: 361.14019687
• SMILES: c1(c(nc(cc1C1CC(OCC1)(C)C)c1cc(c(c(c1)F)F)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCOC(C1)(C)C)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C19H18F3N3O/c1-19(2)8-10(3-4-26-19)12-7-16(25-18(24)13(12)9-23)11-5-14(20)17(22)15(21)6-11/h5-7,10H,3-4,8H2,1-2H3,(H2,24,25)
• InChIKey: GVPBMQKEEWXZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,2-dimethyloxan-4-yl)-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2,2-dimethyloxan-4-yl)-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-(3,4,5-trifluorophenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.56327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9561772
• LogD (pH = 7.4): 3.9580038
• Log P: 3.9580271
• Molar Refractivity: 92.8471 cm^3
• Polarizability: 35.160915 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.02
• LOG S: -5.53
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 2