[2-(1H-imidazol-1-yl)ethyl](methyl){[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}amine

• ChemBase ID: 488791
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN(CCn1cncc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cc2ccc(cc2nc1N1CCOCC1)C)CCn1cncc1
• InChI: InChI=1S/C21H27N5O/c1-17-3-4-18-14-19(15-24(2)7-8-25-6-5-22-16-25)21(23-20(18)13-17)26-9-11-27-12-10-26/h3-6,13-14,16H,7-12,15H2,1-2H3
• InChIKey: VQGNJAWULZTFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-1-yl)ethyl](methyl){[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}amine
• IUPAC Traditional name: [2-(imidazol-1-yl)ethyl](methyl){[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}amine
• Synonyms: 2-(1H-imidazol-1-yl)-N-methyl-N-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3200406
• LogD (pH = 7.4): 2.2408907
• Log P: 2.9766464
• Molar Refractivity: 109.3203 cm^3
• Polarizability: 42.404312 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.85
• LOG S: -1.58
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 6