2-amino-6-(furan-2-yl)-4-[1-(pyridin-2-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile

• ChemBase ID: 331426
• Molecular Formular: C19H13N5O
• Molecular Mass: 327.33942
• Monoisotopic Mass: 327.11201006
• SMILES: c1(c2n(c3ncccc3)ccc2)c(c(nc(c1)c1occc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1ccccn1)c1ccco1
• InChI: InChI=1S/C19H13N5O/c20-12-14-13(11-15(23-19(14)21)17-6-4-10-25-17)16-5-3-9-24(16)18-7-1-2-8-22-18/h1-11H,(H2,21,23)
• InChIKey: DAWWHRGIHUAJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(furan-2-yl)-4-[1-(pyridin-2-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(furan-2-yl)-4-[1-(pyridin-2-yl)pyrrol-2-yl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2-furyl)-4-(1-pyridin-2-yl-1H-pyrrol-2-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.844461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3323133
• LogD (pH = 7.4): 3.3754728
• Log P: 3.3760538
• Molar Refractivity: 104.7144 cm^3
• Polarizability: 37.622955 Å^3
• Polar Surface Area: 93.66 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: 3.45
• LOG S: -4.8
• Polar Surface Area: 93.66 Å^2
• Rotatable Bonds: 3