2-methyl-6-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 548807
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: n12c(=O)c(C(=O)N3Cc4c(cc(SC)cc4)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C18H18N4O2S/c1-11-7-16-19-9-15(18(24)22(16)20-11)17(23)21-6-5-12-8-14(25-2)4-3-13(12)10-21/h3-4,7-9,19H,5-6,10H2,1-2H3
• InChIKey: UZBAIUUFAIGVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-methyl-6-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-methyl-6-{[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.881257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8571663
• LogD (pH = 7.4): 1.8570318
• Log P: 1.8571681
• Molar Refractivity: 99.7894 cm^3
• Polarizability: 36.972733 Å^3
• Polar Surface Area: 67.23 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: 1.01
• LOG S: -2.65
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2