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

• ChemBase ID: 522836
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c12c(C(=O)Nc3cc(C(=O)N)ccc3C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cc(ccc1C)C(=O)N)CC
• InChI: InChI=1S/C20H24N6O2/c1-4-25(5-2)11-14-9-22-19-16(10-23-26(19)12-14)20(28)24-17-8-15(18(21)27)7-6-13(17)3/h6-10,12H,4-5,11H2,1-3H3,(H2,21,27)(H,24,28)
• InChIKey: ATQHEEGKTJMHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.007342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0606265
• LogD (pH = 7.4): 0.69970834
• Log P: 1.7639318
• Molar Refractivity: 121.4666 cm^3
• Polarizability: 40.344807 Å^3
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.11
• LOG S: -3.38
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 7