2-({[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 773211
• Molecular Formular: C17H16N8OS
• Molecular Mass: 380.42694
• Monoisotopic Mass: 380.11677817
• SMILES: n12c(nc(n2)SCc2n(nc(n2)C2CC2)c2ncccc2)nc(cc1O)C
• Canonical SMILES: Cc1cc(O)n2c(n1)nc(n2)SCc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C17H16N8OS/c1-10-8-14(26)25-16(19-10)21-17(23-25)27-9-13-20-15(11-5-6-11)22-24(13)12-4-2-3-7-18-12/h2-4,7-8,11,26H,5-6,9H2,1H3
• InChIKey: BMHCZANGSWWJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 2-({[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}sulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 2-{[(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]thio}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.228173
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.0463316
• LogD (pH = 7.4): 2.9888425
• Log P: 3.0471573
• Molar Refractivity: 113.9387 cm^3
• Polarizability: 37.808586 Å^3
• Polar Surface Area: 106.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.58
• LOG S: -4.17
• Polar Surface Area: 106.91 Å^2
• Rotatable Bonds: 5