2-({[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)propanamide

• ChemBase ID: 578499
• Molecular Formular: C20H28ClN5O2
• Molecular Mass: 405.92162
• Monoisotopic Mass: 405.19315284
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(C(C(=O)N)C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(C(C(=O)N)C)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H28ClN5O2/c1-14(19(22)27)24(2)13-16-18(23-17-9-8-15(21)12-26(16)17)20(28)25-10-6-4-3-5-7-11-25/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H2,22,27)
• InChIKey: LZEJKNONKKTVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)propanamide
• IUPAC Traditional name: 2-({[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)propanamide
• Synonyms: N~2~-{[2-(azocan-1-ylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-N~2~-methylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.924965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9922136
• LogD (pH = 7.4): 1.8520663
• Log P: 1.8881432
• Molar Refractivity: 111.4059 cm^3
• Polarizability: 42.136703 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: 1.74
• LOG S: -3.65
• Polar Surface Area: 83.94 Å^2
• Rotatable Bonds: 5