3-{2-[2-(furan-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}quinoline

• ChemBase ID: 521929
• Molecular Formular: C20H13N5O
• Molecular Mass: 339.35012
• Monoisotopic Mass: 339.11201006
• SMILES: c1(n(c2cc3c(nc2)cccc3)ccn1)c1cnc(nc1)c1occc1
• Canonical SMILES: c1coc(c1)c1ncc(cn1)c1nccn1c1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H13N5O/c1-2-5-17-14(4-1)10-16(13-22-17)25-8-7-21-20(25)15-11-23-19(24-12-15)18-6-3-9-26-18/h1-13H
• InChIKey: GORXWDPBWOYJCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(furan-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}quinoline
• IUPAC Traditional name: 3-{2-[2-(furan-2-yl)pyrimidin-5-yl]imidazol-1-yl}quinoline
• Synonyms: 3-{2-[2-(2-furyl)pyrimidin-5-yl]-1H-imidazol-1-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1371167
• LogD (pH = 7.4): 3.386178
• Log P: 3.3904536
• Molar Refractivity: 127.4956 cm^3
• Polarizability: 39.739872 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.18
• LOG S: -4.39
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3