2-amino-4-(2-aminopyrimidin-5-yl)-6-(3,4-difluorophenyl)pyridine-3-carbonitrile

• ChemBase ID: 662397
• Molecular Formular: C16H10F2N6
• Molecular Mass: 324.2876064
• Monoisotopic Mass: 324.09350079
• SMILES: c1(c(nc(cc1c1cnc(nc1)N)c1cc(c(cc1)F)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H10F2N6/c17-12-2-1-8(3-13(12)18)14-4-10(11(5-19)15(20)24-14)9-6-22-16(21)23-7-9/h1-4,6-7H,(H2,20,24)(H2,21,22,23)
• InChIKey: MWLIWHXASZNXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(3,4-difluorophenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(3,4-difluorophenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(3,4-difluorophenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.471338
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2673798
• LogD (pH = 7.4): 2.269232
• Log P: 2.2692559
• Molar Refractivity: 86.2805 cm^3
• Polarizability: 32.96087 Å^3
• Polar Surface Area: 114.5 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: 2.25
• LOG S: -3.75
• Polar Surface Area: 114.5 Å^2
• Rotatable Bonds: 2