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

• ChemBase ID: 458614
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(c(n2c(n1)cccc2)CN1[C@H](CO)CCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: OC[C@@H]1CCCN1Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-24(14-17-8-3-2-4-9-17)22(28)21-19(15-25-12-7-10-18(25)16-27)26-13-6-5-11-20(26)23-21/h2-6,8-9,11,13,18,27H,7,10,12,14-16H2,1H3/t18-/m0/s1
• InChIKey: WCQGEAOCSUCGLA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-benzyl-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-benzyl-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): -0.4925068
• LogD (pH = 7.4): 1.2431263
• Log P: 1.8047258
• Molar Refractivity: 110.9725 cm^3
• Polarizability: 41.864464 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -2.68
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 6