5-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 837624
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H27N5O3/c1-14-8-16-19-15(9-17(24)23(16)20-14)10-22-6-7-26-13-18(25,12-22)11-21-4-2-3-5-21/h8-9,19,25H,2-7,10-13H2,1H3
• InChIKey: OHFVCPLFBRTORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.701559
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.096803
• LogD (pH = 7.4): -2.69261
• Log P: -0.6633547
• Molar Refractivity: 100.9947 cm^3
• Polarizability: 37.838303 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.33
• LOG S: -0.32
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 4