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

• ChemBase ID: 557476
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c1(c(c2oc(cc2)C2OCCCC2)cc(nc1N)c1occc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)C1CCCCO1)c1ccco1
• InChI: InChI=1S/C19H17N3O3/c20-11-13-12(10-14(22-19(13)21)16-5-3-9-23-16)15-6-7-18(25-15)17-4-1-2-8-24-17/h3,5-7,9-10,17H,1-2,4,8H2,(H2,21,22)
• InChIKey: QYACYNOGJJFGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(furan-2-yl)-4-[5-(oxan-2-yl)furan-2-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(furan-2-yl)-4-[5-(oxan-2-yl)furan-2-yl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2-furyl)-4-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.667065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8839056
• LogD (pH = 7.4): 2.8839066
• Log P: 2.8839066
• Molar Refractivity: 92.5756 cm^3
• Polarizability: 37.22151 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.77
• LOG S: -5.13
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3