N-benzyl-N-methyl-3-({methyl[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 792064
• Molecular Formular: C21H23N7O2
• Molecular Mass: 405.45302
• Monoisotopic Mass: 405.19132301
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1[nH]c(=O)[nH]n1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H23N7O2/c1-26(14-17-22-21(30)25-24-17)13-16-19(23-18-10-6-7-11-28(16)18)20(29)27(2)12-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H2,22,24,25,30)
• InChIKey: MXJSHQHPHXTBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-3-({methyl[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-benzyl-N-methyl-3-({methyl[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-benzyl-N-methyl-3-({methyl[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.417816
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.95038784
• LogD (pH = 7.4): 1.1299042
• Log P: 1.1707338
• Molar Refractivity: 114.0755 cm^3
• Polarizability: 42.493034 Å^3
• Polar Surface Area: 94.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.01
• LOG S: -2.8
• Polar Surface Area: 102.39 Å^2
• Rotatable Bonds: 7