3-(2,3-dimethoxyphenyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine

• ChemBase ID: 422614
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C20H22N4O3/c1-13-9-21-19-16(10-22-24(19)11-13)20(25)23-8-7-14(12-23)15-5-4-6-17(26-2)18(15)27-3/h4-6,9-11,14H,7-8,12H2,1-3H3
• InChIKey: JPNFIIHOEYYYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dimethoxyphenyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine
• IUPAC Traditional name: 3-(2,3-dimethoxyphenyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine
• Synonyms: 3-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0536149
• LogD (pH = 7.4): 2.0536182
• Log P: 2.0536182
• Molar Refractivity: 112.7206 cm^3
• Polarizability: 38.278908 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.58
• LOG S: -3.23
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 4