N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase ID: 718795
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)c1ccc2n(c1)cc(n2)c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H21N5O/c1-2-18(13-25-11-10-22-15-25)23-21(27)17-8-9-20-24-19(14-26(20)12-17)16-6-4-3-5-7-16/h3-12,14-15,18H,2,13H2,1H3,(H,23,27)
• InChIKey: LUQMVQLUAGMVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)butan-2-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -4.06
• Polar Surface Area: 64.22 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.321726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9909353
• LogD (pH = 7.4): 2.6428196
• Log P: 2.7129657
• Molar Refractivity: 105.559 cm^3
• Polarizability: 40.85684 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 6