8-methoxy-2-methyl-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]quinoline

• ChemBase ID: 819620
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c12c(nc(cc2)C)c(ccc1c1ncc(CN2CCCC2)cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C21H23N3O/c1-15-5-7-18-17(8-10-20(25-2)21(18)23-15)19-9-6-16(13-22-19)14-24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3
• InChIKey: QTUOJHOHEJYTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-methyl-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]quinoline
• IUPAC Traditional name: 8-methoxy-2-methyl-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]quinoline
• Synonyms: 8-methoxy-2-methyl-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.040915594
• LogD (pH = 7.4): 1.61402
• Log P: 3.267197
• Molar Refractivity: 99.725 cm^3
• Polarizability: 41.413887 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.93
• LOG S: -3.98
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4