N-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 519951
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1cn(nc1)c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)C(Nc1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C21H24N6O/c1-13-9-20(27-21(23-13)14(2)15(3)25-27)24-16(4)17-11-22-26(12-17)18-7-6-8-19(10-18)28-5/h6-12,16,24H,1-5H3
• InChIKey: KQPRUKJOPOEPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-{1-[1-(3-methoxyphenyl)pyrazol-4-yl]ethyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0600438
• LogD (pH = 7.4): 3.0603943
• Log P: 3.0603988
• Molar Refractivity: 121.3012 cm^3
• Polarizability: 41.6755 Å^3
• Polar Surface Area: 69.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -4.88
• Polar Surface Area: 69.27 Å^2
• Rotatable Bonds: 5