N-[2-({[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]acetamide

• ChemBase ID: 563741
• Molecular Formular: C22H24ClN5O2
• Molecular Mass: 425.91126
• Monoisotopic Mass: 425.16185271
• SMILES: c1(nc2n(c1CNCCNC(=O)C)cc(cc2)Cl)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC(=O)NCCNCc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24ClN5O2/c1-15(29)25-10-9-24-12-19-21(26-20-7-6-18(23)14-28(19)20)22(30)27-11-8-16-4-2-3-5-17(16)13-27/h2-7,14,24H,8-13H2,1H3,(H,25,29)
• InChIKey: UMLXBJUSTLECPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]acetamide
• IUPAC Traditional name: N-[2-({[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]acetamide
• Synonyms: N-[2-({[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0030968
• LogD (pH = 7.4): 0.718099
• Log P: 1.3120112
• Molar Refractivity: 117.6823 cm^3
• Polarizability: 44.344425 Å^3
• Polar Surface Area: 78.74 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: 1.95
• LOG S: -3.98
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 6