N-[4-(azepan-1-yl)butyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 327272
• Molecular Formular: C17H27N5
• Molecular Mass: 301.42978
• Monoisotopic Mass: 301.22664589
• SMILES: n12c(nc(cc1NCCCCN1CCCCCC1)C)ccn2
• Canonical SMILES: Cc1cc(NCCCCN2CCCCCC2)n2c(n1)ccn2
• InChI: InChI=1S/C17H27N5/c1-15-14-17(22-16(20-15)8-10-19-22)18-9-4-7-13-21-11-5-2-3-6-12-21/h8,10,14,18H,2-7,9,11-13H2,1H3
• InChIKey: DPZUYJAOLZFBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(azepan-1-yl)butyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[4-(azepan-1-yl)butyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[4-(1-azepanyl)butyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2470399
• LogD (pH = 7.4): -0.64248645
• Log P: 2.2373137
• Molar Refractivity: 102.0843 cm^3
• Polarizability: 34.49998 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.52
• LOG S: -3.4
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 6