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

• ChemBase ID: 372733
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: n1nc(cn1Cc1cc(ncn1)O)COCc1ccccc1
• Canonical SMILES: Oc1ncnc(c1)Cn1nnc(c1)COCc1ccccc1
• InChI: InChI=1S/C15H15N5O2/c21-15-6-13(16-11-17-15)7-20-8-14(18-19-20)10-22-9-12-4-2-1-3-5-12/h1-6,8,11H,7,9-10H2,(H,16,17,21)
• InChIKey: ZYTKEPVGCRHCHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.279362
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.875275
• LogD (pH = 7.4): 1.8752729
• Log P: 1.8752786
• Molar Refractivity: 92.025 cm^3
• Polarizability: 30.416094 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.22
• LOG S: -2.49
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 6