1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase ID: 721732
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n12c(nc(c1)CCC(=O)N1Cc3c(cc(c(c3)OC)OC)CC1)cccc2
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-26-18-11-15-8-10-24(13-16(15)12-19(18)27-2)21(25)7-6-17-14-23-9-4-3-5-20(23)22-17/h3-5,9,11-12,14H,6-8,10,13H2,1-2H3
• InChIKey: VXEUDMBJSZIZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• Synonyms: 2-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.065834
• LogD (pH = 7.4): 1.7778391
• Log P: 1.805211
• Molar Refractivity: 103.8854 cm^3
• Polarizability: 39.43937 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -4.18
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5