3-(2,5-dimethoxyphenyl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidine

• ChemBase ID: 661067
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: n1c(N2CC(c3c(ccc(c3)OC)OC)CC2)ccc2c1[nH]cc2
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1ccc2c(n1)[nH]cc2)OC
• InChI: InChI=1S/C19H21N3O2/c1-23-15-4-5-17(24-2)16(11-15)14-8-10-22(12-14)18-6-3-13-7-9-20-19(13)21-18/h3-7,9,11,14H,8,10,12H2,1-2H3,(H,20,21)
• InChIKey: OVKZYLDQWZUUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidine
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidine
• Synonyms: 6-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.96899
• LogD (pH = 7.4): 3.499102
• Log P: 3.5135305
• Molar Refractivity: 94.7163 cm^3
• Polarizability: 36.30011 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -3.98
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4