N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase ID: 404764
• Molecular Formular: C31H39N5O3
• Molecular Mass: 529.67306
• Monoisotopic Mass: 529.30529013
• SMILES: n1c2c(cc(c1c1ccc(cc1)C)CN(C(=O)CCn1nc(cc1C)C)CCN(C)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1nc(cc1C)C)CCN(C)C)c(n2)c1ccc(cc1)C)OC
• InChI: InChI=1S/C31H39N5O3/c1-21-8-10-24(11-9-21)30-25(19-26-27(38-6)12-13-28(39-7)31(26)32-30)20-35(17-16-34(4)5)29(37)14-15-36-23(3)18-22(2)33-36/h8-13,18-19H,14-17,20H2,1-7H3
• InChIKey: NRJCZCCOFJXNCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC Traditional name: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
• Synonyms: N-{[5,8-dimethoxy-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-[2-(dimethylamino)ethyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.361709
• LogD (pH = 7.4): 3.1204603
• Log P: 4.21937
• Molar Refractivity: 166.387 cm^3
• Polarizability: 62.12952 Å^3
• Polar Surface Area: 72.72 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: 5.57
• LOG S: -5.3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 8