3-(2-methoxyphenoxy)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidine

• ChemBase ID: 837179
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(C1)Oc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C19H22N4O2/c1-12-9-18(23-19(20-12)13(2)14(3)21-23)22-10-15(11-22)25-17-8-6-5-7-16(17)24-4/h5-9,15H,10-11H2,1-4H3
• InChIKey: DHROQNMBMSDNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenoxy)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidine
• IUPAC Traditional name: 3-(2-methoxyphenoxy)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidine
• Synonyms: 7-[3-(2-methoxyphenoxy)azetidin-1-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.00077
• LogD (pH = 7.4): 3.0010858
• Log P: 3.0010896
• Molar Refractivity: 106.3963 cm^3
• Polarizability: 36.396103 Å^3
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -4.09
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 4