4-(3-benzyl-1H-1,2,4-triazol-5-yl)-2,6-dimethoxypyrimidine

• ChemBase ID: 697838
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c1(nc(n[nH]1)Cc1ccccc1)c1nc(nc(c1)OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H15N5O2/c1-21-13-9-11(16-15(18-13)22-2)14-17-12(19-20-14)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,19,20)
• InChIKey: UPUCGKYTRZCEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzyl-1H-1,2,4-triazol-5-yl)-2,6-dimethoxypyrimidine
• IUPAC Traditional name: 4-(5-benzyl-2H-1,2,4-triazol-3-yl)-2,6-dimethoxypyrimidine
• Synonyms: 4-(3-benzyl-1H-1,2,4-triazol-5-yl)-2,6-dimethoxypyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.087328
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2806895
• LogD (pH = 7.4): 3.2031388
• Log P: 3.2817807
• Molar Refractivity: 92.8456 cm^3
• Polarizability: 31.156683 Å^3
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.42
• LOG S: -4.29
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 5