2-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,2,3,4-tetrahydroisoquinolin-5-ol

• ChemBase ID: 639865
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1Cc2c(CC1)c(O)ccc2
• Canonical SMILES: CC(c1cc(N2CCc3c(C2)cccc3O)n2c(n1)ccn2)C
• InChI: InChI=1S/C18H20N4O/c1-12(2)15-10-18(22-17(20-15)6-8-19-22)21-9-7-14-13(11-21)4-3-5-16(14)23/h3-6,8,10,12,23H,7,9,11H2,1-2H3
• InChIKey: RYZVPQMZKHYXGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,2,3,4-tetrahydroisoquinolin-5-ol
• IUPAC Traditional name: 2-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-3,4-dihydro-1H-isoquinolin-5-ol
• Synonyms: 2-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-1,2,3,4-tetrahydro-5-isoquinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.646169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6859205
• LogD (pH = 7.4): 3.6835525
• Log P: 3.685996
• Molar Refractivity: 101.1515 cm^3
• Polarizability: 33.87837 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.37
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 2