4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 521420
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: n12c(N3CC(OCCC3)CN3CCCCC3)cc(nc1ccn2)C
• Canonical SMILES: Cc1cc(N2CCCOC(C2)CN2CCCCC2)n2c(n1)ccn2
• InChI: InChI=1S/C18H27N5O/c1-15-12-18(23-17(20-15)6-7-19-23)22-10-5-11-24-16(14-22)13-21-8-3-2-4-9-21/h6-7,12,16H,2-5,8-11,13-14H2,1H3
• InChIKey: SQTLAAGIUIVNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 5-methyl-7-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2422712
• LogD (pH = 7.4): 0.47541994
• Log P: 1.7519146
• Molar Refractivity: 105.8182 cm^3
• Polarizability: 36.30381 Å^3
• Polar Surface Area: 45.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -2.24
• Polar Surface Area: 45.9 Å^2
• Rotatable Bonds: 3