N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 828703
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: n12c(nc(cc1NCCCn1nc(cc1C)C)COC)ccn2
• Canonical SMILES: COCc1cc(NCCCn2nc(cc2C)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H22N6O/c1-12-9-13(2)21(20-12)8-4-6-17-16-10-14(11-23-3)19-15-5-7-18-22(15)16/h5,7,9-10,17H,4,6,8,11H2,1-3H3
• InChIKey: XRHGMWYCWFJASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78966796
• LogD (pH = 7.4): 0.7927235
• Log P: 0.7927625
• Molar Refractivity: 111.8646 cm^3
• Polarizability: 33.276966 Å^3
• Polar Surface Area: 69.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -2.87
• Polar Surface Area: 69.27 Å^2
• Rotatable Bonds: 7