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

• ChemBase ID: 788062
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1cc(ccc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cccc(c1)C)CC
• InChI: InChI=1S/C20H25N5O/c1-4-24(5-2)13-17-11-21-19-18(12-23-25(19)14-17)20(26)22-10-16-8-6-7-15(3)9-16/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,22,26)
• InChIKey: RYOSVMJNMHWWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -4.73
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.20453796
• LogD (pH = 7.4): 1.5558674
• Log P: 2.620196
• Molar Refractivity: 115.4424 cm^3
• Polarizability: 39.15634 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.766331
• H Acceptors: 4