1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]azocane

• ChemBase ID: 574504
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: n12c(cc(nc1ccn2)COC)N1CCCCCCC1
• Canonical SMILES: COCc1cc(N2CCCCCCC2)n2c(n1)ccn2
• InChI: InChI=1S/C15H22N4O/c1-20-12-13-11-15(19-14(17-13)7-8-16-19)18-9-5-3-2-4-6-10-18/h7-8,11H,2-6,9-10,12H2,1H3
• InChIKey: RCDURGQUHWKIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]azocane
• IUPAC Traditional name: 1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]azocane
• Synonyms: 7-(1-azocanyl)-5-(methoxymethyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.547025
• LogD (pH = 7.4): 2.547059
• Log P: 2.5470595
• Molar Refractivity: 89.8444 cm^3
• Polarizability: 30.054346 Å^3
• Polar Surface Area: 42.66 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: 2.45
• LOG S: -3.29
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 3