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

• ChemBase ID: 553041
• Molecular Formular: C25H27N5O4S
• Molecular Mass: 493.57798
• Monoisotopic Mass: 493.17837537
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1nsnc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1nsnc1)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C25H27N5O4S/c1-29(2)24-17(12-19-21(33-4)10-11-22(34-5)23(19)27-24)15-30(25(31)20-13-26-35-28-20)14-16-6-8-18(32-3)9-7-16/h6-13H,14-15H2,1-5H3
• InChIKey: PMJAJIHSNNOUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.847941
• LogD (pH = 7.4): 3.8752687
• Log P: 3.8756287
• Molar Refractivity: 136.6122 cm^3
• Polarizability: 51.982628 Å^3
• Polar Surface Area: 89.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.55
• LOG S: -4.2
• Polar Surface Area: 89.91 Å^2
• Rotatable Bonds: 5