2-methyl-6-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol

• ChemBase ID: 422322
• Molecular Formular: C13H13N7O
• Molecular Mass: 283.28862
• Monoisotopic Mass: 283.11815807
• SMILES: c1(nnn(c1)CCc1nc(nc(c1)O)C)c1cncnc1
• Canonical SMILES: Oc1cc(CCn2nnc(c2)c2cncnc2)nc(n1)C
• InChI: InChI=1S/C13H13N7O/c1-9-16-11(4-13(21)17-9)2-3-20-7-12(18-19-20)10-5-14-8-15-6-10/h4-8H,2-3H2,1H3,(H,16,17,21)
• InChIKey: AZJBNCZNSULXBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-{2-[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol
• Synonyms: 2-methyl-6-[2-(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)ethyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.687744
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8470425
• LogD (pH = 7.4): 0.84708434
• Log P: 0.84708714
• Molar Refractivity: 87.1198 cm^3
• Polarizability: 29.149683 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.85
• LOG S: -1.0
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 4