ethyl 1-[3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate

• ChemBase ID: 773075
• Molecular Formular: C26H35N5O4
• Molecular Mass: 481.5872
• Monoisotopic Mass: 481.26890463
• SMILES: c1(nc2c(cc1CNCc1c(n(nc1)C)C)cc(c(c2)OC)OC)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc2cc(OC)c(cc2cc1CNCc1cnn(c1C)C)OC
• InChI: InChI=1S/C26H35N5O4/c1-6-35-26(32)18-8-7-9-31(16-18)25-20(13-27-14-21-15-28-30(3)17(21)2)10-19-11-23(33-4)24(34-5)12-22(19)29-25/h10-12,15,18,27H,6-9,13-14,16H2,1-5H3
• InChIKey: RSSNEEPAXRILRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[3-({[(1,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6,7-dimethoxy-2-quinolinyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6428282
• LogD (pH = 7.4): 2.406591
• Log P: 3.1600227
• Molar Refractivity: 147.3071 cm^3
• Polarizability: 53.004032 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.4
• LOG S: -6.0
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 6