4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-methylpiperazin-2-one

• ChemBase ID: 716221
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(=O)N(CC1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCN(C(=O)C1)C)CC
• InChI: InChI=1S/C17H24N6O2/c1-4-21(5-2)10-13-8-18-16-14(9-19-23(16)11-13)17(25)22-7-6-20(3)15(24)12-22/h8-9,11H,4-7,10,12H2,1-3H3
• InChIKey: JDSDRSICCDEDFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-methylpiperazin-2-one
• IUPAC Traditional name: 4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-methylpiperazin-2-one
• Synonyms: 4-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)-1-methylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.4853
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.2717524
• LogD (pH = 7.4): -1.5113242
• Log P: -0.4471544
• Molar Refractivity: 106.4165 cm^3
• Polarizability: 35.683228 Å^3
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -2.48
• LOG S: -0.9
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 5