3-(2,5-dimethoxyphenyl)-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine

• ChemBase ID: 416965
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)c1cc(CC)nc2n1ncc2)OC
• InChI: InChI=1S/C20H24N4O2/c1-4-15-11-20(24-19(22-15)7-9-21-24)23-10-8-14(13-23)17-12-16(25-2)5-6-18(17)26-3/h5-7,9,11-12,14H,4,8,10,13H2,1-3H3
• InChIKey: YFLNAKOMDVALJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine
• Synonyms: 7-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-ethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2713985
• LogD (pH = 7.4): 3.2714446
• Log P: 3.2714453
• Molar Refractivity: 111.7079 cm^3
• Polarizability: 38.314884 Å^3
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -4.67
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 5