8-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]quinoline

• ChemBase ID: 495969
• Molecular Formular: C18H14N4
• Molecular Mass: 286.33056
• Monoisotopic Mass: 286.12184647
• SMILES: c1(c2ncccc2ccc1)c1ncc(Cn2cncc2)cc1
• Canonical SMILES: c1ccc2c(n1)c(ccc2)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C18H14N4/c1-3-15-4-2-8-20-18(15)16(5-1)17-7-6-14(11-21-17)12-22-10-9-19-13-22/h1-11,13H,12H2
• InChIKey: LGRYQIGEHYTXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]quinoline
• IUPAC Traditional name: 8-[5-(imidazol-1-ylmethyl)pyridin-2-yl]quinoline
• Synonyms: 8-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.230622
• LogD (pH = 7.4): 2.7122483
• Log P: 2.7759829
• Molar Refractivity: 85.0507 cm^3
• Polarizability: 35.301132 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -3.2
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3