2-amino-4-(isoquinolin-5-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 745563
• Molecular Formular: C20H16N6
• Molecular Mass: 340.38124
• Monoisotopic Mass: 340.14364454
• SMILES: c1(c(c(nc(c2cn(nc2)C)c1C)N)C#N)c1c2c(cncc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccc2c1ccnc2)C)c1cnn(c1)C
• InChI: InChI=1S/C20H16N6/c1-12-18(16-5-3-4-13-9-23-7-6-15(13)16)17(8-21)20(22)25-19(12)14-10-24-26(2)11-14/h3-7,9-11H,1-2H3,(H2,22,25)
• InChIKey: PKIGRAAGDOWBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(isoquinolin-5-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(isoquinolin-5-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-isoquinolin-5-yl-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6845176
• LogD (pH = 7.4): 2.7693622
• Log P: 2.770588
• Molar Refractivity: 112.7749 cm^3
• Polarizability: 41.38163 Å^3
• Polar Surface Area: 93.41 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: 2.97
• LOG S: -4.48
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 2