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

• ChemBase ID: 592369
• Molecular Formular: C16H22N8O
• Molecular Mass: 342.39888
• Monoisotopic Mass: 342.19165736
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1n[nH]c(n1)C)CC
• InChI: InChI=1S/C16H22N8O/c1-4-23(5-2)9-12-6-17-15-13(7-19-24(15)10-12)16(25)18-8-14-20-11(3)21-22-14/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,25)(H,20,21,22)
• InChIKey: IHHDONXSSSKJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.13873
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.39228
• LogD (pH = 7.4): -0.61519706
• Log P: 0.087897144
• Molar Refractivity: 107.2141 cm^3
• Polarizability: 35.123497 Å^3
• Polar Surface Area: 104.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.37
• LOG S: -2.01
• Polar Surface Area: 104.1 Å^2
• Rotatable Bonds: 7