N-butyl-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 429979
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1[C@H](CO)CCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCC[C@H]1CO)cccc2)C
• InChI: InChI=1S/C19H28N4O2/c1-3-4-10-21(2)19(25)18-16(13-22-11-7-8-15(22)14-24)23-12-6-5-9-17(23)20-18/h5-6,9,12,15,24H,3-4,7-8,10-11,13-14H2,1-2H3/t15-/m0/s1
• InChIKey: HFEZZILNVQBMTD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-butyl-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-butyl-3-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.893595
• LogD (pH = 7.4): 0.8421531
• Log P: 1.4041516
• Molar Refractivity: 100.2335 cm^3
• Polarizability: 37.799595 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -1.92
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5