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

• ChemBase ID: 365667
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1cnn2c1ncc(c2)CN(CC)CC)O
• InChI: InChI=1S/C16H25N5O2/c1-4-13(22)8-18-16(23)14-9-19-21-11-12(7-17-15(14)21)10-20(5-2)6-3/h7,9,11,13,22H,4-6,8,10H2,1-3H3,(H,18,23)
• InChIKey: URHAQVINXXMTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.753091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1934438
• LogD (pH = 7.4): -0.4330394
• Log P: 0.63129705
• Molar Refractivity: 101.0237 cm^3
• Polarizability: 33.961704 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: 1.31
• LOG S: -2.65
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 8