6-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 480968
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: n12c(=O)c(C(=O)N3C(C=CC3)CC)c[nH]c1cc(n2)C
• Canonical SMILES: CCC1C=CCN1C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C14H16N4O2/c1-3-10-5-4-6-17(10)13(19)11-8-15-12-7-9(2)16-18(12)14(11)20/h4-5,7-8,10,15H,3,6H2,1-2H3
• InChIKey: LHPDMZFDGHGWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.877828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7593756
• LogD (pH = 7.4): 0.75924015
• Log P: 0.7593775
• Molar Refractivity: 76.4007 cm^3
• Polarizability: 27.80238 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.06
• LOG S: -2.44
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2