5-tert-butyl-4-oxo-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

• ChemBase ID: 124856
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: n1c(=O)c2c([nH]c1S)nc(cc2C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c2c(n1)[nH]c(nc2=O)S)C(C)(C)C
• InChI: InChI=1S/C12H13N3O3S/c1-12(2,3)5-4-6(10(17)18)13-8-7(5)9(16)15-11(19)14-8/h4H,1-3H3,(H,17,18)(H2,13,14,15,16,19)
• InChIKey: DBKCUKNWHBTBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4-oxo-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-4-oxo-2-sulfanyl-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• Synonyms: 5-(tert-butyl)-2-mercapto-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidine-7-carboxylic acid

Database IDs

• PubChem SID: 162219209
• PubChem CID: 50877114

CALCULATED PROPERTIES

• Acid pKa: 1.3865104
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7924973
• LogD (pH = 7.4): -0.681813
• Log P: 3.2432373
• Molar Refractivity: 73.9315 cm^3
• Polarizability: 27.078722 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true