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

• ChemBase ID: 365750
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c12c(C(=O)NC3CN(CCC3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCCN(C1)C)CC
• InChI: InChI=1S/C18H28N6O/c1-4-23(5-2)11-14-9-19-17-16(10-20-24(17)12-14)18(25)21-15-7-6-8-22(3)13-15/h9-10,12,15H,4-8,11,13H2,1-3H3,(H,21,25)
• InChIKey: OAYUXGKNKGBWAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.880114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.325563
• LogD (pH = 7.4): -0.8156903
• Log P: 0.8665107
• Molar Refractivity: 111.0189 cm^3
• Polarizability: 37.808357 Å^3
• Polar Surface Area: 65.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.04
• Polar Surface Area: 65.77 Å^2
• Rotatable Bonds: 6