methyl[(1-propyl-1H-imidazol-2-yl)methyl][1-(pyridin-4-yl)ethyl]amine

• ChemBase ID: 326609
• Molecular Formular: C15H22N4
• Molecular Mass: 258.36198
• Monoisotopic Mass: 258.18444672
• SMILES: c1(n(ccn1)CCC)CN(C(c1ccncc1)C)C
• Canonical SMILES: CCCn1ccnc1CN(C(c1ccncc1)C)C
• InChI: InChI=1S/C15H22N4/c1-4-10-19-11-9-17-15(19)12-18(3)13(2)14-5-7-16-8-6-14/h5-9,11,13H,4,10,12H2,1-3H3
• InChIKey: VAXOFLKUDZRDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-propyl-1H-imidazol-2-yl)methyl][1-(pyridin-4-yl)ethyl]amine
• IUPAC Traditional name: methyl[(1-propylimidazol-2-yl)methyl][1-(pyridin-4-yl)ethyl]amine
• Synonyms: N-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1-pyridin-4-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7492218
• LogD (pH = 7.4): 1.8141966
• Log P: 1.8957212
• Molar Refractivity: 77.9263 cm^3
• Polarizability: 30.179617 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.86
• LOG S: -0.36
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6