6-[(diethylamino)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 767075
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12c(C(=O)N[C@@H](c3ccccc3)CO)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C20H25N5O2/c1-3-24(4-2)12-15-10-21-19-17(11-22-25(19)13-15)20(27)23-18(14-26)16-8-6-5-7-9-16/h5-11,13,18,26H,3-4,12,14H2,1-2H3,(H,23,27)/t18-/m1/s1
• InChIKey: WOGLOSZGXPCFDF-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.833033
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3482891
• LogD (pH = 7.4): 0.4121173
• Log P: 1.4764398
• Molar Refractivity: 116.3637 cm^3
• Polarizability: 39.854683 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.49
• LOG S: -4.01
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 8