3-(2,5-dimethoxyphenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine

• ChemBase ID: 391595
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(N2CC(c3c(ccc(c3)OC)OC)CC2)c2c(ncn1)[nH]cc2
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1ncnc2c1cc[nH]2)OC
• InChI: InChI=1S/C18H20N4O2/c1-23-13-3-4-16(24-2)15(9-13)12-6-8-22(10-12)18-14-5-7-19-17(14)20-11-21-18/h3-5,7,9,11-12H,6,8,10H2,1-2H3,(H,19,20,21)
• InChIKey: FSORLIKMXJNMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine
• Synonyms: 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5626135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3088893
• LogD (pH = 7.4): 2.613763
• Log P: 2.8076925
• Molar Refractivity: 93.5375 cm^3
• Polarizability: 35.40693 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.22
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 4