N,8-dimethyl-N-(2-phenylethyl)-3-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 829485
• Molecular Formular: C23H27N7OS
• Molecular Mass: 449.57178
• Monoisotopic Mass: 449.19977952
• SMILES: c1(nc2n(c1CNCCSc1ncn[nH]1)cccc2C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCCSc1ncn[nH]1)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C23H27N7OS/c1-17-7-6-12-30-19(15-24-11-14-32-23-25-16-26-28-23)20(27-21(17)30)22(31)29(2)13-10-18-8-4-3-5-9-18/h3-9,12,16,24H,10-11,13-15H2,1-2H3,(H,25,26,28)
• InChIKey: MTUIULYEUMVBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,8-dimethyl-N-(2-phenylethyl)-3-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N,8-dimethyl-N-(2-phenylethyl)-3-({[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N,8-dimethyl-N-(2-phenylethyl)-3-({[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1901407
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.37278193
• LogD (pH = 7.4): 1.7532923
• Log P: 1.8245144
• Molar Refractivity: 131.3564 cm^3
• Polarizability: 48.64898 Å^3
• Polar Surface Area: 91.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.59
• LOG S: -5.38
• Polar Surface Area: 91.21 Å^2
• Rotatable Bonds: 10