N-benzyl-3-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 457066
• Molecular Formular: C24H27N5OS
• Molecular Mass: 433.56908
• Monoisotopic Mass: 433.19363151
• SMILES: c1(nc2n(c1CNCCc1nc(c(s1)C)C)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1sc(c(n1)C)C)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H27N5OS/c1-17-18(2)31-22(26-17)12-13-25-15-20-23(27-21-11-7-8-14-29(20)21)24(30)28(3)16-19-9-5-4-6-10-19/h4-11,14,25H,12-13,15-16H2,1-3H3
• InChIKey: CTRRAJBSDXERFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-benzyl-3-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-benzyl-3-({[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2621059
• LogD (pH = 7.4): 1.9134133
• Log P: 3.1168914
• Molar Refractivity: 125.6695 cm^3
• Polarizability: 47.25422 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -5.42
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 8