2-amino-4-{2-[3-(dimethylamino)propoxy]phenyl}-6-(furan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 478655
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c(cc(nc1N)c1occc1)c1c(OCCCN(C)C)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1OCCCN(C)C)c1ccco1
• InChI: InChI=1S/C21H22N4O2/c1-25(2)10-6-12-26-19-8-4-3-7-15(19)16-13-18(20-9-5-11-27-20)24-21(23)17(16)14-22/h3-5,7-9,11,13H,6,10,12H2,1-2H3,(H2,23,24)
• InChIKey: PLWGYUJUIBMHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{2-[3-(dimethylamino)propoxy]phenyl}-6-(furan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-{2-[3-(dimethylamino)propoxy]phenyl}-6-(furan-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-{2-[3-(dimethylamino)propoxy]phenyl}-6-(2-furyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.893177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27092326
• LogD (pH = 7.4): 1.1857094
• Log P: 3.0386817
• Molar Refractivity: 106.2756 cm^3
• Polarizability: 42.64191 Å^3
• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.52
• LOG S: -4.11
• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 7