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

• ChemBase ID: 846943
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(CC(c1ccccc1)O)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)CC(c1ccccc1)O
• InChI: InChI=1S/C25H32N4O2/c1-19-12-15-29-21(17-27(2)18-22(30)20-10-6-5-7-11-20)24(26-23(29)16-19)25(31)28-13-8-3-4-9-14-28/h5-7,10-12,15-16,22,30H,3-4,8-9,13-14,17-18H2,1-2H3
• InChIKey: YWEUUPIJJXPPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)-1-phenylethan-1-ol
• IUPAC Traditional name: 2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)-1-phenylethanol
• Synonyms: 2-[{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino]-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9395397
• LogD (pH = 7.4): 2.6683362
• Log P: 3.2072845
• Molar Refractivity: 125.2157 cm^3
• Polarizability: 47.31185 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: 3.15
• LOG S: -4.09
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 6