2-amino-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-5-methyl-6-phenylpyridine-3-carbonitrile

• ChemBase ID: 572729
• Molecular Formular: C21H18N6
• Molecular Mass: 354.40782
• Monoisotopic Mass: 354.15929461
• SMILES: c12c(c3c(c(nc(c3C)c3ccccc3)N)C#N)cnn1c(cc(n2)C)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnn2c1nc(C)cc2C)C)c1ccccc1
• InChI: InChI=1S/C21H18N6/c1-12-9-13(2)27-21(25-12)17(11-24-27)18-14(3)19(15-7-5-4-6-8-15)26-20(23)16(18)10-22/h4-9,11H,1-3H3,(H2,23,26)
• InChIKey: DYTCHNQJWOJDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-5-methyl-6-phenylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-5-methyl-6-phenylpyridine-3-carbonitrile
• Synonyms: 2-amino-4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-methyl-6-phenylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.581325
• LogD (pH = 7.4): 3.5815787
• Log P: 3.5815818
• Molar Refractivity: 117.035 cm^3
• Polarizability: 41.723988 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -4.89
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 2