2-amino-6-(furan-2-yl)-4-[5-(oxolan-2-yl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase ID: 845782
• Molecular Formular: C18H15N3O2S
• Molecular Mass: 337.3956
• Monoisotopic Mass: 337.08849774
• SMILES: c1(c(c2sc(cc2)C2OCCC2)cc(nc1N)c1occc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(s1)C1CCCO1)c1ccco1
• InChI: InChI=1S/C18H15N3O2S/c19-10-12-11(9-13(21-18(12)20)14-3-1-7-22-14)16-5-6-17(24-16)15-4-2-8-23-15/h1,3,5-7,9,15H,2,4,8H2,(H2,20,21)
• InChIKey: URNNDQPVDODSQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(furan-2-yl)-4-[5-(oxolan-2-yl)thiophen-2-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(furan-2-yl)-4-[5-(oxolan-2-yl)thiophen-2-yl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2-furyl)-4-[5-(tetrahydrofuran-2-yl)-2-thienyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.810957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3686748
• LogD (pH = 7.4): 3.3686776
• Log P: 3.3686776
• Molar Refractivity: 92.3802 cm^3
• Polarizability: 37.16939 Å^3
• Polar Surface Area: 85.07 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: 3.72
• LOG S: -5.1
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 3