4-(3-hydroxy-3-methylbutyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)benzamide

• ChemBase ID: 773976
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c12n(c(cn1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)cccc2C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C21H25N3O2/c1-15-5-4-12-24-18(13-22-19(15)24)14-23-20(25)17-8-6-16(7-9-17)10-11-21(2,3)26/h4-9,12-13,26H,10-11,14H2,1-3H3,(H,23,25)
• InChIKey: UCTGKZAZAGFSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.990076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8921182
• LogD (pH = 7.4): 2.6107206
• Log P: 2.6547933
• Molar Refractivity: 104.6717 cm^3
• Polarizability: 39.061913 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -4.24
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6