N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase ID: 788505
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCC(CN1CCNCC1)O
• Canonical SMILES: OC(CN1CCNCC1)CNC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C16H23N5O2/c1-12-9-21-10-13(2-3-15(21)19-12)16(23)18-8-14(22)11-20-6-4-17-5-7-20/h2-3,9-10,14,17,22H,4-8,11H2,1H3,(H,18,23)
• InChIKey: FIQDBINKVANVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• Synonyms: N-(2-hydroxy-3-piperazin-1-ylpropyl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053969
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.9930954
• LogD (pH = 7.4): -3.03496
• Log P: -1.1823828
• Molar Refractivity: 89.24 cm^3
• Polarizability: 33.734074 Å^3
• Polar Surface Area: 81.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.63
• LOG S: -2.05
• Polar Surface Area: 81.9 Å^2
• Rotatable Bonds: 5