1-(2,2-dimethylpropyl)-4-({thieno[2,3-d]pyrimidin-4-yl}amino)pyrrolidin-2-one

• ChemBase ID: 824373
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: N1(C(=O)CC(Nc2c3c(ncn2)scc3)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)Nc1ncnc2c1ccs2
• InChI: InChI=1S/C15H20N4OS/c1-15(2,3)8-19-7-10(6-12(19)20)18-13-11-4-5-21-14(11)17-9-16-13/h4-5,9-10H,6-8H2,1-3H3,(H,16,17,18)
• InChIKey: QWQQDLUQRGRAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-4-({thieno[2,3-d]pyrimidin-4-yl}amino)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-4-{thieno[2,3-d]pyrimidin-4-ylamino}pyrrolidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.452694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.21256
• LogD (pH = 7.4): 2.2262323
• Log P: 2.2264097
• Molar Refractivity: 84.7654 cm^3
• Polarizability: 32.25485 Å^3
• Polar Surface Area: 58.12 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: 2.61
• LOG S: -3.65
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4