N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 787639
• Molecular Formular: C29H35N5O4
• Molecular Mass: 517.6193
• Monoisotopic Mass: 517.26890463
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)CCn1nc(cc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CCn1ccc(n1)C)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C29H35N5O4/c1-20-13-15-34(31-20)16-14-27(35)33(18-21-7-9-23(36-4)10-8-21)19-22-17-24-25(37-5)11-12-26(38-6)28(24)30-29(22)32(2)3/h7-13,15,17H,14,16,18-19H2,1-6H3
• InChIKey: LFBFLIHFQROBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.6952026
• LogD (pH = 7.4): 3.7235963
• Log P: 3.7239702
• Molar Refractivity: 159.2307 cm^3
• Polarizability: 57.484505 Å^3
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.89
• LOG S: -5.5
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 7