5-{2-[1-benzyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol

• ChemBase ID: 756778
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(nc(n(n1)Cc1ccccc1)CCc1c(nc(nc1C)O)C)c1occc1
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCc1nc(nn1Cc1ccccc1)c1ccco1
• InChI: InChI=1S/C21H21N5O2/c1-14-17(15(2)23-21(27)22-14)10-11-19-24-20(18-9-6-12-28-18)25-26(19)13-16-7-4-3-5-8-16/h3-9,12H,10-11,13H2,1-2H3,(H,22,23,27)
• InChIKey: UNUWKJHIRVNCNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.241351
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0197043
• LogD (pH = 7.4): 4.0197287
• Log P: 4.0197287
• Molar Refractivity: 128.0879 cm^3
• Polarizability: 40.23671 Å^3
• Polar Surface Area: 89.86 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: 1.53
• LOG S: -3.24
• Polar Surface Area: 89.86 Å^2
• Rotatable Bonds: 6