N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-3-{imidazo[1,2-a]pyridin-2-yl}propanamide

• ChemBase ID: 857112
• Molecular Formular: C28H30N4O
• Molecular Mass: 438.564
• Monoisotopic Mass: 438.2419616
• SMILES: n12c(nc(c1)CCC(=O)NCC1(N(Cc3ccccc3)C)Cc3c(C1)cccc3)cccc2
• Canonical SMILES: O=C(NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C28H30N4O/c1-31(19-22-9-3-2-4-10-22)28(17-23-11-5-6-12-24(23)18-28)21-29-27(33)15-14-25-20-32-16-8-7-13-26(32)30-25/h2-13,16,20H,14-15,17-19,21H2,1H3,(H,29,33)
• InChIKey: BXEGKNLOZZWSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-3-imidazo[1,2-a]pyridin-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.777662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03798818
• LogD (pH = 7.4): 2.2580173
• Log P: 3.912192
• Molar Refractivity: 133.0088 cm^3
• Polarizability: 51.08447 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.33
• LOG S: -5.8
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 8