N-butyl-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: 667898
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1[nH]c(=O)[nH]n1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(Cc1n[nH]c(=O)[nH]1)C)cccc2)C
• InChI: InChI=1S/C18H25N7O2/c1-4-5-9-24(3)17(26)16-13(25-10-7-6-8-15(25)20-16)11-23(2)12-14-19-18(27)22-21-14/h6-8,10H,4-5,9,11-12H2,1-3H3,(H2,19,21,22,27)
• InChIKey: SVPMSUDTOOAMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-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-butyl-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-butyl-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: 8.417817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5495571
• LogD (pH = 7.4): 0.729324
• Log P: 0.77015966
• Molar Refractivity: 103.3365 cm^3
• Polarizability: 38.446774 Å^3
• Polar Surface Area: 94.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.41
• LOG S: -2.07
• Polar Surface Area: 102.39 Å^2
• Rotatable Bonds: 6