6-methyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}quinoline

• ChemBase ID: 573496
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: c1(n(CC2CN(CC2)C)ccn1)c1c2c(nccc2)ccc1C
• Canonical SMILES: CN1CCC(C1)Cn1ccnc1c1c(C)ccc2c1cccn2
• InChI: InChI=1S/C19H22N4/c1-14-5-6-17-16(4-3-8-20-17)18(14)19-21-9-11-23(19)13-15-7-10-22(2)12-15/h3-6,8-9,11,15H,7,10,12-13H2,1-2H3
• InChIKey: ICGXEMYUJVFMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}quinoline
• IUPAC Traditional name: 6-methyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl}quinoline
• Synonyms: 6-methyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.26
• LOG S: -2.36
• Polar Surface Area: 33.95 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9805549
• LogD (pH = 7.4): 0.6067712
• Log P: 2.8586931
• Molar Refractivity: 103.5429 cm^3
• Polarizability: 37.649544 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2