4-{6-carboxy-5-methylthieno[2,3-d]pyrimidin-4-yl}piperazine-2-carboxylic acid

• ChemBase ID: 353202
• Molecular Formular: C13H14N4O4S
• Molecular Mass: 322.33966
• Monoisotopic Mass: 322.07357595
• SMILES: c12c(c(sc1ncnc2N1CC(C(=O)O)NCC1)C(=O)O)C
• Canonical SMILES: OC(=O)C1NCCN(C1)c1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C13H14N4O4S/c1-6-8-10(17-3-2-14-7(4-17)12(18)19)15-5-16-11(8)22-9(6)13(20)21/h5,7,14H,2-4H2,1H3,(H,18,19)(H,20,21)
• InChIKey: ZMENPCPAFOQAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-carboxy-5-methylthieno[2,3-d]pyrimidin-4-yl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{6-carboxy-5-methylthieno[2,3-d]pyrimidin-4-yl}piperazine-2-carboxylic acid
• Synonyms: 4-(3-carboxypiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.99149066
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.9732702
• LogD (pH = 7.4): -4.3881817
• Log P: -1.4844589
• Molar Refractivity: 79.4239 cm^3
• Polarizability: 29.987968 Å^3
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.14
• LOG S: -3.74
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 3