3-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)propane-1,2-diol

• ChemBase ID: 624076
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(CC(O)CO)C)C(=O)N1CCCCCC1
• Canonical SMILES: OCC(CN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)C)O
• InChI: InChI=1S/C20H30N4O3/c1-15-7-10-24-17(13-22(2)12-16(26)14-25)19(21-18(24)11-15)20(27)23-8-5-3-4-6-9-23/h7,10-11,16,25-26H,3-6,8-9,12-14H2,1-2H3
• InChIKey: DRQBREVCDSXYRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)propane-1,2-diol
• IUPAC Traditional name: 3-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)propane-1,2-diol
• Synonyms: 3-[{[2-(azepan-1-ylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0385885
• LogD (pH = 7.4): 0.52356994
• Log P: 0.7927093
• Molar Refractivity: 106.8954 cm^3
• Polarizability: 40.19574 Å^3
• Polar Surface Area: 81.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -2.57
• Polar Surface Area: 81.31 Å^2
• Rotatable Bonds: 6