6-[(diethylamino)methyl]-N-{[4-(hydroxymethyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 659720
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1ccc(cc1)CO
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1ccc(cc1)CO)CC
• InChI: InChI=1S/C20H25N5O2/c1-3-24(4-2)12-17-10-21-19-18(11-23-25(19)13-17)20(27)22-9-15-5-7-16(14-26)8-6-15/h5-8,10-11,13,26H,3-4,9,12,14H2,1-2H3,(H,22,27)
• InChIKey: KKHZVPVSBMHATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-{[4-(hydroxymethyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-{[4-(hydroxymethyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-[4-(hydroxymethyl)benzyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.758103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4853091
• LogD (pH = 7.4): 0.2750963
• Log P: 1.339425
• Molar Refractivity: 117.2171 cm^3
• Polarizability: 39.848866 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: 1.82
• LOG S: -3.43
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 8