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

• ChemBase ID: 647667
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cc(nn1C)C)CC
• InChI: InChI=1S/C18H25N7O/c1-5-24(6-2)11-14-8-19-17-16(10-21-25(17)12-14)18(26)20-9-15-7-13(3)22-23(15)4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,20,26)
• InChIKey: HROGYEAQHMSWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.767895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2395759
• LogD (pH = 7.4): -0.47833332
• Log P: 0.5860061
• Molar Refractivity: 123.7736 cm^3
• Polarizability: 37.73699 Å^3
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.0
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 7