3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-(4-methoxyphenyl)propan-1-ol

• ChemBase ID: 457038
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1ccc(cc1)OC)CCO)CC
• Canonical SMILES: OCCC(c1ccc(cc1)OC)Nc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C20H26N4O2/c1-5-16-12-19(24-20(21-16)13(2)14(3)23-24)22-18(10-11-25)15-6-8-17(26-4)9-7-15/h6-9,12,18,22,25H,5,10-11H2,1-4H3
• InChIKey: JRLBYYHOBPORFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-(4-methoxyphenyl)propan-1-ol
• IUPAC Traditional name: 3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-(4-methoxyphenyl)propan-1-ol
• Synonyms: 3-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(4-methoxyphenyl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.911896
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6878471
• LogD (pH = 7.4): 2.6881618
• Log P: 2.688166
• Molar Refractivity: 113.9755 cm^3
• Polarizability: 38.900208 Å^3
• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.97
• LOG S: -4.32
• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 7