2-amino-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 416651
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: c1(c2c(c(nc3c2COCC3)N)C#N)cn(nc1)c1c(C)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1)c1ccccc1C)COCC2
• InChI: InChI=1S/C19H17N5O/c1-12-4-2-3-5-17(12)24-10-13(9-22-24)18-14(8-20)19(21)23-16-6-7-25-11-15(16)18/h2-5,9-10H,6-7,11H2,1H3,(H2,21,23)
• InChIKey: WEAGLKFCFCILPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[1-(2-methylphenyl)pyrazol-4-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.371511
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5681448
• LogD (pH = 7.4): 2.5691423
• Log P: 2.569155
• Molar Refractivity: 97.4746 cm^3
• Polarizability: 37.620926 Å^3
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -4.64
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 2