6,7-dimethoxy-2-[1-(9H-purin-6-yl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 794517
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c12c(N3CC(N4Cc5c(cc(c(c5)OC)OC)CC4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C21H26N6O2/c1-28-17-8-14-5-7-26(10-15(14)9-18(17)29-2)16-4-3-6-27(11-16)21-19-20(23-12-22-19)24-13-25-21/h8-9,12-13,16H,3-7,10-11H2,1-2H3,(H,22,23,24,25)
• InChIKey: BLZFAIZXLHEFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[1-(9H-purin-6-yl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-[1-(9H-purin-6-yl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-[1-(9H-purin-6-yl)-3-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.841059
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.1736463
• LogD (pH = 7.4): 1.8860022
• Log P: 2.3391852
• Molar Refractivity: 112.4064 cm^3
• Polarizability: 42.691376 Å^3
• Polar Surface Area: 79.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.04
• LOG S: -3.66
• Polar Surface Area: 79.4 Å^2
• Rotatable Bonds: 4