N-[(4-cyanophenyl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 458571
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1ccc(C#N)cc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1ccc(cc1)C#N)CC
• InChI: InChI=1S/C20H22N6O/c1-3-25(4-2)13-17-11-22-19-18(12-24-26(19)14-17)20(27)23-10-16-7-5-15(9-21)6-8-16/h5-8,11-12,14H,3-4,10,13H2,1-2H3,(H,23,27)
• InChIKey: YWKGDSPTEZEREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.740644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86186314
• LogD (pH = 7.4): 0.8985422
• Log P: 1.962871
• Molar Refractivity: 116.1228 cm^3
• Polarizability: 39.222225 Å^3
• Polar Surface Area: 86.32 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: 2.44
• LOG S: -4.19
• Polar Surface Area: 86.32 Å^2
• Rotatable Bonds: 7