2-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 533878
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(n2c(nc(c1)COC)ccn2)N1Cc2c(CC1)cccc2
• Canonical SMILES: COCc1cc(N2CCc3c(C2)cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C17H18N4O/c1-22-12-15-10-17(21-16(19-15)6-8-18-21)20-9-7-13-4-2-3-5-14(13)11-20/h2-6,8,10H,7,9,11-12H2,1H3
• InChIKey: ZQMMKYJMOPRBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5718837
• LogD (pH = 7.4): 2.5719173
• Log P: 2.5719178
• Molar Refractivity: 96.4226 cm^3
• Polarizability: 32.198685 Å^3
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -3.12
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 3