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

• ChemBase ID: 374533
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(n2c(nc(c1)CC)ccn2)NC(c1ccc(cc1)OC)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)OC)Nc1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C18H22N4O2/c1-3-14-12-18(22-17(20-14)8-10-19-22)21-16(9-11-23)13-4-6-15(24-2)7-5-13/h4-8,10,12,16,21,23H,3,9,11H2,1-2H3
• InChIKey: XGNZPYNIKHRUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.911896
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.043327
• LogD (pH = 7.4): 2.0433738
• Log P: 2.0433745
• Molar Refractivity: 104.3428 cm^3
• Polarizability: 35.37932 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: 2.05
• LOG S: -3.33
• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 7