6-[(diethylamino)methyl]-N-(2-oxopiperidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 659173
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c12c(C(=O)NC3C(=O)NCCC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCCNC1=O)CC
• InChI: InChI=1S/C17H24N6O2/c1-3-22(4-2)10-12-8-19-15-13(9-20-23(15)11-12)16(24)21-14-6-5-7-18-17(14)25/h8-9,11,14H,3-7,10H2,1-2H3,(H,18,25)(H,21,24)
• InChIKey: PHTWTXXBRRFKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-(2-oxopiperidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-(2-oxopiperidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-(2-oxopiperidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.711404
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.929957
• LogD (pH = 7.4): -1.1695509
• Log P: -0.10522783
• Molar Refractivity: 105.8784 cm^3
• Polarizability: 35.68326 Å^3
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.62
• LOG S: -2.49
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 6