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

• ChemBase ID: 489559
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H26N4O2/c1-25-18-12-15-4-9-24(14-16(15)13-19(18)26-2)17-5-10-23(11-6-17)20-21-7-3-8-22-20/h3,7-8,12-13,17H,4-6,9-11,14H2,1-2H3
• InChIKey: IBFTZFXGHFIJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.193497
• LogD (pH = 7.4): 1.5759465
• Log P: 2.3123906
• Molar Refractivity: 103.3966 cm^3
• Polarizability: 39.027737 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -3.47
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4