[(5-ethylfuran-2-yl)methyl]({[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl})amine

• ChemBase ID: 626540
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: n1(c2c(CNCc3oc(cc3)CC)cccn2)cncc1
• Canonical SMILES: CCc1ccc(o1)CNCc1cccnc1n1ccnc1
• InChI: InChI=1S/C16H18N4O/c1-2-14-5-6-15(21-14)11-18-10-13-4-3-7-19-16(13)20-9-8-17-12-20/h3-9,12,18H,2,10-11H2,1H3
• InChIKey: CBFUAHFCJHNODN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-ethylfuran-2-yl)methyl]({[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl})amine
• IUPAC Traditional name: [(5-ethylfuran-2-yl)methyl]({[2-(imidazol-1-yl)pyridin-3-yl]methyl})amine
• Synonyms: 1-(5-ethyl-2-furyl)-N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4252995
• LogD (pH = 7.4): 1.6730136
• Log P: 2.1783478
• Molar Refractivity: 92.0882 cm^3
• Polarizability: 31.11315 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -3.15
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 5