2-amino-4-(4-methyl-1H-imidazol-5-yl)-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile

• ChemBase ID: 846875
• Molecular Formular: C16H10F3N5
• Molecular Mass: 329.2793096
• Monoisotopic Mass: 329.08883001
• SMILES: c1(c(c(nc(c1)c1cc(c(c(c1)F)F)F)N)C#N)c1c(nc[nH]1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]cnc1C)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C16H10F3N5/c1-7-15(23-6-22-7)9-4-13(24-16(21)10(9)5-20)8-2-11(17)14(19)12(18)3-8/h2-4,6H,1H3,(H2,21,24)(H,22,23)
• InChIKey: AVQLDCXOIHJPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-methyl-1H-imidazol-5-yl)-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(5-methyl-3H-imidazol-4-yl)-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(4-methyl-1H-imidazol-5-yl)-6-(3,4,5-trifluorophenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.182404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8175697
• LogD (pH = 7.4): 2.3962998
• Log P: 2.4185092
• Molar Refractivity: 82.61 cm^3
• Polarizability: 31.877146 Å^3
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.48
• LOG S: -4.84
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 2