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

• ChemBase ID: 518071
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-4-25-13-21-11-17(25)12-22-19-10-18(16-8-6-5-7-9-16)23-20-14(2)15(3)24-26(19)20/h5-11,13,22H,4,12H2,1-3H3
• InChIKey: UXDWNDDIKMKTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.522905
• LogD (pH = 7.4): 2.9665453
• Log P: 2.9993973
• Molar Refractivity: 114.7078 cm^3
• Polarizability: 39.8629 Å^3
• Polar Surface Area: 60.04 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: 3.04
• LOG S: -4.32
• Polar Surface Area: 60.04 Å^2
• Rotatable Bonds: 5