3,5-dimethyl-1-{1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidin-3-yl}-1H-pyrazole

• ChemBase ID: 657575
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H22N6/c1-11(2)15-8-17(23-16(19-15)5-6-18-23)21-9-14(10-21)22-13(4)7-12(3)20-22/h5-8,11,14H,9-10H2,1-4H3
• InChIKey: NXQINQYUVVSFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-{1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidin-3-yl}-1H-pyrazole
• IUPAC Traditional name: 1-(1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)-3,5-dimethylpyrazole
• Synonyms: 7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-5-isopropylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6712143
• LogD (pH = 7.4): 2.6739197
• Log P: 2.6739542
• Molar Refractivity: 111.6832 cm^3
• Polarizability: 33.610756 Å^3
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -3.3
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 3