1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-ol

• ChemBase ID: 614602
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(C1)O)CC
• Canonical SMILES: CCc1cc(N2CC(C2)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C13H18N4O/c1-4-10-5-12(16-6-11(18)7-16)17-13(14-10)8(2)9(3)15-17/h5,11,18H,4,6-7H2,1-3H3
• InChIKey: HJXSXOMRVPLDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-ol
• IUPAC Traditional name: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-ol
• Synonyms: 1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)azetidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5248315
• LogD (pH = 7.4): 1.5251412
• Log P: 1.5251452
• Molar Refractivity: 80.3001 cm^3
• Polarizability: 26.074736 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.92
• LOG S: -1.78
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 2