2-methyl-6-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase ID: 338278
• Molecular Formular: C13H16N6OS
• Molecular Mass: 304.37074
• Monoisotopic Mass: 304.11063016
• SMILES: c12c(ncn(c1=O)CCSCc1c(nc[nH]1)C)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCSCc1[nH]cnc1C
• InChI: InChI=1S/C13H16N6OS/c1-9-11(15-7-14-9)6-21-4-3-19-8-16-10-5-18(2)17-12(10)13(19)20/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)
• InChIKey: OPOWTNZFMKFHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC Traditional name: 2-methyl-6-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)pyrazolo[4,3-d]pyrimidin-7-one
• Synonyms: 2-methyl-6-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8265891
• LogD (pH = 7.4): -0.09720452
• Log P: -0.04781366
• Molar Refractivity: 95.693 cm^3
• Polarizability: 30.379221 Å^3
• Polar Surface Area: 79.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.85
• LOG S: -2.0
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 5