2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-[3-(pyrrolidin-1-yl)phenyl]pyridine-3-carbonitrile

• ChemBase ID: 658222
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(c(c2oc(cc2)CO)cc(nc1N)c1cc(N2CCCC2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CO)c1cccc(c1)N1CCCC1
• InChI: InChI=1S/C21H20N4O2/c22-12-18-17(20-7-6-16(13-26)27-20)11-19(24-21(18)23)14-4-3-5-15(10-14)25-8-1-2-9-25/h3-7,10-11,26H,1-2,8-9,13H2,(H2,23,24)
• InChIKey: ZMMSYNSKGODKSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-[3-(pyrrolidin-1-yl)phenyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-[3-(pyrrolidin-1-yl)phenyl]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-6-(3-pyrrolidin-1-ylphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.745327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6696703
• LogD (pH = 7.4): 2.7825937
• Log P: 2.7842414
• Molar Refractivity: 105.5909 cm^3
• Polarizability: 41.43398 Å^3
• Polar Surface Area: 99.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -4.61
• Polar Surface Area: 99.31 Å^2
• Rotatable Bonds: 4