2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-(1-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 678263
• Molecular Formular: C20H17N7
• Molecular Mass: 355.39588
• Monoisotopic Mass: 355.15454358
• SMILES: c1(c2c(c(nc(c3cn(nc3)c3ccccc3)c2)N)C#N)n(c(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(n1C)C)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H17N7/c1-13-23-11-19(26(13)2)16-8-18(25-20(22)17(16)9-21)14-10-24-27(12-14)15-6-4-3-5-7-15/h3-8,10-12H,1-2H3,(H2,22,25)
• InChIKey: XPMJBKWCJXJEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-(1-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2,3-dimethylimidazol-4-yl)-6-(1-phenylpyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-(1-phenyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.022152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4281088
• LogD (pH = 7.4): 2.2176435
• Log P: 2.2915926
• Molar Refractivity: 105.0684 cm^3
• Polarizability: 41.7884 Å^3
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.88
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 3