2-amino-5-methyl-6-(5-methylfuran-2-yl)-4-(pyridin-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 710972
• Molecular Formular: C17H14N4O
• Molecular Mass: 290.31926
• Monoisotopic Mass: 290.11676109
• SMILES: n1c(c2oc(cc2)C)c(c(c(c1N)C#N)c1ccncc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccncc1)C)c1ccc(o1)C
• InChI: InChI=1S/C17H14N4O/c1-10-3-4-14(22-10)16-11(2)15(12-5-7-20-8-6-12)13(9-18)17(19)21-16/h3-8H,1-2H3,(H2,19,21)
• InChIKey: DVEFBCPRWMREQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methyl-6-(5-methylfuran-2-yl)-4-(pyridin-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-methyl-6-(5-methylfuran-2-yl)-4-(pyridin-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-5-methyl-6-(5-methyl-2-furyl)-4,4'-bipyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.90705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5740879
• LogD (pH = 7.4): 2.6125407
• Log P: 2.613059
• Molar Refractivity: 84.9619 cm^3
• Polarizability: 33.849087 Å^3
• Polar Surface Area: 88.73 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: 3.47
• LOG S: -4.55
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 2