5-methyl-4-(pyrrolidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 30558
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c12c(c(sc1ncnc2N1CCCC1)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)N1CCCC1
• InChI: InChI=1S/C12H13N3O2S/c1-7-8-10(15-4-2-3-5-15)13-6-14-11(8)18-9(7)12(16)17/h6H,2-5H2,1H3,(H,16,17)
• InChIKey: IXHQYTOUJDGZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(pyrrolidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-(pyrrolidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 5-Methyl-4-pyrrolidin-1-yl-thieno[2,3-d]-pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD03030526
• PubChem SID: 160993865
• PubChem CID: 6487613

CALCULATED PROPERTIES

• Acid pKa: 3.3602743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3829502
• LogD (pH = 7.4): -0.7483192
• Log P: 2.2463682
• Molar Refractivity: 70.3796 cm^3
• Polarizability: 25.993782 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false