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

• ChemBase ID: 404465
• Molecular Formular: C30H37N5O4
• Molecular Mass: 531.64588
• Monoisotopic Mass: 531.28455469
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)CCn1nc(cc1C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CCn1nc(cc1C)C)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C30H37N5O4/c1-20-16-21(2)35(32-20)15-14-28(36)34(18-22-8-10-24(37-5)11-9-22)19-23-17-25-26(38-6)12-13-27(39-7)29(25)31-30(23)33(3)4/h8-13,16-17H,14-15,18-19H2,1-7H3
• InChIKey: HGGXYPCAXCLYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.892808
• LogD (pH = 7.4): 3.923133
• Log P: 3.9235313
• Molar Refractivity: 164.3804 cm^3
• Polarizability: 59.2476 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: 5.15
• LOG S: -6.0
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 7