N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 704062
• Molecular Formular: C25H31N5O4S
• Molecular Mass: 497.60974
• Monoisotopic Mass: 497.2096755
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1scnc1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cncs1)CCCN1CCCC1=O)c(n2)N(C)C)OC
• InChI: InChI=1S/C25H31N5O4S/c1-28(2)24-17(13-18-19(33-3)8-9-20(34-4)23(18)27-24)15-30(25(32)21-14-26-16-35-21)12-6-11-29-10-5-7-22(29)31/h8-9,13-14,16H,5-7,10-12,15H2,1-4H3
• InChIKey: ZECZAHZBRQMRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• Synonyms: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.43
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0
• Log P: 3.29

JChem

• Molar Refractivity: 136.1757 cm^3
• Polarizability: 52.25158 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.8365611
• LogD (pH = 7.4): 1.8638984
• Log P: 1.8642586