1-(2-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 659580
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: c12c(c(c(s1)C)C)c(ncn2)CCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H17N3OS/c1-9-10(2)19-14-13(9)11(15-8-16-14)5-7-17-6-3-4-12(17)18/h8H,3-7H2,1-2H3
• InChIKey: MTAFZUXLJIMEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)ethyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.166281
• LogD (pH = 7.4): 2.1662831
• Log P: 2.1662831
• Molar Refractivity: 75.9989 cm^3
• Polarizability: 29.10658 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.59
• LOG S: -2.57
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3