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

• ChemBase ID: 635306
• Molecular Formular: C18H14FN5O
• Molecular Mass: 335.3350632
• Monoisotopic Mass: 335.11823831
• SMILES: c1(c(c(nc2c1COCC2)N)C#N)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(F)ccc1n1cccn1)COCC2
• InChI: InChI=1S/C18H14FN5O/c19-11-2-3-16(24-6-1-5-22-24)12(8-11)17-13(9-20)18(21)23-15-4-7-25-10-14(15)17/h1-3,5-6,8H,4,7,10H2,(H2,21,23)
• InChIKey: MVHHOENPGXOZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.41501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.196272
• LogD (pH = 7.4): 2.1984084
• Log P: 2.1984355
• Molar Refractivity: 92.6498 cm^3
• Polarizability: 35.486546 Å^3
• Polar Surface Area: 89.75 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: 2.79
• LOG S: -4.29
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 2