1-(4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 863094
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCN(C(=O)C)CCC1
• Canonical SMILES: CCCc1nc2ccnn2c(c1)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C16H23N5O/c1-3-5-14-12-16(21-15(18-14)6-7-17-21)20-9-4-8-19(10-11-20)13(2)22/h6-7,12H,3-5,8-11H2,1-2H3
• InChIKey: JGBYRATXSCMTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethanone
• Synonyms: 7-(4-acetyl-1,4-diazepan-1-yl)-5-propylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2607095
• LogD (pH = 7.4): 1.2607553
• Log P: 1.2607558
• Molar Refractivity: 96.4616 cm^3
• Polarizability: 32.34622 Å^3
• Polar Surface Area: 53.74 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: 1.5
• LOG S: -2.68
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 3