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

• ChemBase ID: 684452
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cnc(cn1)C)CC
• InChI: InChI=1S/C18H23N7O/c1-4-24(5-2)11-14-7-21-17-16(10-23-25(17)12-14)18(26)22-9-15-8-19-13(3)6-20-15/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,22,26)
• InChIKey: YVQLPHXFUKAPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.592975
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9404771
• LogD (pH = 7.4): -1.1800574
• Log P: -0.11572802
• Molar Refractivity: 110.1567 cm^3
• Polarizability: 37.378273 Å^3
• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.97
• LOG S: -2.6
• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 7