6-[(diethylamino)methyl]-N-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 694613
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c12c(C(=O)NC3CCNCC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCNCC1)CC
• InChI: InChI=1S/C17H26N6O/c1-3-22(4-2)11-13-9-19-16-15(10-20-23(16)12-13)17(24)21-14-5-7-18-8-6-14/h9-10,12,14,18H,3-8,11H2,1-2H3,(H,21,24)
• InChIKey: VJMLFLWUNLKDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896976
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.0188756
• LogD (pH = 7.4): -3.5741146
• Log P: 0.026059847
• Molar Refractivity: 105.945 cm^3
• Polarizability: 35.968662 Å^3
• Polar Surface Area: 74.56 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: 1.12
• LOG S: -2.57
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 6