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

• ChemBase ID: 670807
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(C(C(=O)N)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(C(C(=O)N)C)Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-14-8-11-25-16(13-23(3)15(2)19(21)26)18(22-17(25)12-14)20(27)24-9-6-4-5-7-10-24/h8,11-12,15H,4-7,9-10,13H2,1-3H3,(H2,21,26)
• InChIKey: DISQEXYPLUPERE-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)propanamide
• IUPAC Traditional name: 2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)propanamide
• Synonyms: N~2~-{[2-(azepan-1-ylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N~2~-methylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.579317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38580656
• LogD (pH = 7.4): 1.3098493
• Log P: 1.3529512
• Molar Refractivity: 107.0413 cm^3
• Polarizability: 40.159157 Å^3
• Polar Surface Area: 83.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.75
• Polar Surface Area: 83.94 Å^2
• Rotatable Bonds: 5