4-{thieno[2,3-d]pyrimidin-4-yl}piperazine-2-carboxylic acid

• ChemBase ID: 634653
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: c1(c2c(ncn1)scc2)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1ncnc2c1ccs2
• InChI: InChI=1S/C11H12N4O2S/c16-11(17)8-5-15(3-2-12-8)9-7-1-4-18-10(7)14-6-13-9/h1,4,6,8,12H,2-3,5H2,(H,16,17)
• InChIKey: IFHTXDIBVJKIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{thieno[2,3-d]pyrimidin-4-yl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{thieno[2,3-d]pyrimidin-4-yl}piperazine-2-carboxylic acid
• Synonyms: 4-thieno[2,3-d]pyrimidin-4-ylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1912024
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3533413
• LogD (pH = 7.4): -1.3288084
• Log P: -1.3246042
• Molar Refractivity: 67.3424 cm^3
• Polarizability: 25.77484 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -3.27
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2