N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 659561
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1[nH]nc(c1CCN(c1cc(nc2n1ncc2)c1ccccc1)C)C
• InChI: InChI=1S/C20H22N6/c1-14-17(15(2)24-23-14)10-12-25(3)20-13-18(16-7-5-4-6-8-16)22-19-9-11-21-26(19)20/h4-9,11,13H,10,12H2,1-3H3,(H,23,24)
• InChIKey: NSEDUIMOIQEZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5279288
• LogD (pH = 7.4): 3.5315862
• Log P: 3.531633
• Molar Refractivity: 115.0159 cm^3
• Polarizability: 39.863598 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -5.02
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 5