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

• ChemBase ID: 658819
• Molecular Formular: C16H16FN3O
• Molecular Mass: 285.3161432
• Monoisotopic Mass: 285.12774037
• SMILES: c1(c(cc(nc1N)C(C)C)c1cc(c(cc1)F)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)OC)F)C(C)C
• InChI: InChI=1S/C16H16FN3O/c1-9(2)14-7-11(12(8-18)16(19)20-14)10-4-5-13(17)15(6-10)21-3/h4-7,9H,1-3H3,(H2,19,20)
• InChIKey: LEYAZZLHBPKEOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-fluoro-3-methoxyphenyl)-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(4-fluoro-3-methoxyphenyl)-6-isopropylpyridine-3-carbonitrile
• Synonyms: 2-amino-4-(4-fluoro-3-methoxyphenyl)-6-isopropylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.57536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3719525
• LogD (pH = 7.4): 3.384191
• Log P: 3.3843496
• Molar Refractivity: 80.2453 cm^3
• Polarizability: 30.961996 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.82
• LOG S: -4.81
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 3