6-[(diethylamino)methyl]-N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 497581
• Molecular Formular: C18H26N8O
• Molecular Mass: 370.45204
• Monoisotopic Mass: 370.22295749
• SMILES: c12c(C(=O)NC(c3n(cnn3)CC)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(c1nncn1CC)C)CC
• InChI: InChI=1S/C18H26N8O/c1-5-24(6-2)10-14-8-19-17-15(9-21-26(17)11-14)18(27)22-13(4)16-23-20-12-25(16)7-3/h8-9,11-13H,5-7,10H2,1-4H3,(H,22,27)
• InChIKey: SJPDYWJPJVRRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-[1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.717111
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.574573
• LogD (pH = 7.4): -0.81405646
• Log P: 0.2502678
• Molar Refractivity: 117.0384 cm^3
• Polarizability: 38.7996 Å^3
• Polar Surface Area: 93.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.11
• LOG S: -2.85
• Polar Surface Area: 93.24 Å^2
• Rotatable Bonds: 8