3-{imidazo[1,2-a]pyridin-2-yl}-N-[1-(1H-indol-2-yl)ethyl]-N-methylpropanamide

• ChemBase ID: 861513
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)CCc1nc2n(c1)cccc2)C)C
• Canonical SMILES: O=C(N(C(c1cc2c([nH]1)cccc2)C)C)CCc1cn2c(n1)cccc2
• InChI: InChI=1S/C21H22N4O/c1-15(19-13-16-7-3-4-8-18(16)23-19)24(2)21(26)11-10-17-14-25-12-6-5-9-20(25)22-17/h3-9,12-15,23H,10-11H2,1-2H3
• InChIKey: VSABLBILNYZNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[1-(1H-indol-2-yl)ethyl]-N-methylpropanamide
• IUPAC Traditional name: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[1-(1H-indol-2-yl)ethyl]-N-methylpropanamide
• Synonyms: 3-imidazo[1,2-a]pyridin-2-yl-N-[1-(1H-indol-2-yl)ethyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7766261
• LogD (pH = 7.4): 2.4886312
• Log P: 2.5160031
• Molar Refractivity: 103.0322 cm^3
• Polarizability: 40.36693 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.578442

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.66
• LOG S: -5.11
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5