[(5-chlorofuran-2-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase ID: 501686
• Molecular Formular: C13H16ClN3O
• Molecular Mass: 265.73864
• Monoisotopic Mass: 265.09818983
• SMILES: c1(oc(cc1)CN(C(Cc1nccnc1)C)C)Cl
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1ccc(o1)Cl
• InChI: InChI=1S/C13H16ClN3O/c1-10(7-11-8-15-5-6-16-11)17(2)9-12-3-4-13(14)18-12/h3-6,8,10H,7,9H2,1-2H3
• InChIKey: UFIPAPSCCOXKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chlorofuran-2-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC Traditional name: [(5-chlorofuran-2-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• Synonyms: N-[(5-chloro-2-furyl)methyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.345522
• LogD (pH = 7.4): 0.42836982
• Log P: 1.3181325
• Molar Refractivity: 70.6923 cm^3
• Polarizability: 27.610378 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -1.7
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5