N-[2-(2,5-dimethylphenoxy)ethyl]-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 845410
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N(CCOc1cc(C)ccc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-14-4-5-15(2)18(10-14)27-9-7-23(3)20(26)17-12-22-24-13-16(6-8-25)11-21-19(17)24/h4-5,10-13,25H,6-9H2,1-3H3
• InChIKey: BALBLUQODXQJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenoxy)ethyl]-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,5-dimethylphenoxy)ethyl]-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[2-(2,5-dimethylphenoxy)ethyl]-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7260275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1431656
• LogD (pH = 7.4): 2.143169
• Log P: 2.143169
• Molar Refractivity: 114.8509 cm^3
• Polarizability: 38.794754 Å^3
• Polar Surface Area: 79.96 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: 2.08
• LOG S: -3.67
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 7