3-({trimethylthieno[2,3-d]pyrimidin-4-yl}amino)propanoic acid

• ChemBase ID: 17424
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: c12c(sc(c2C)C)nc(nc1NCCC(=O)O)C
• Canonical SMILES: OC(=O)CCNc1nc(C)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C12H15N3O2S/c1-6-7(2)18-12-10(6)11(14-8(3)15-12)13-5-4-9(16)17/h4-5H2,1-3H3,(H,16,17)(H,13,14,15)
• InChIKey: LEPVLJVEROQAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({trimethylthieno[2,3-d]pyrimidin-4-yl}amino)propanoic acid
• IUPAC Traditional name: 3-({trimethylthieno[2,3-d]pyrimidin-4-yl}amino)propanoic acid
• Synonyms: 3-(2,5,6-Trimethyl-thieno[2,3-d]pyrimidin-4-ylamino)-propionic acid

Database IDs

• MDL Number: MFCD06255226
• PubChem SID: 160980731
• PubChem CID: 3161775

CALCULATED PROPERTIES

• Acid pKa: 4.141952
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8150773
• LogD (pH = 7.4): 0.25248381
• Log P: 1.9703335
• Molar Refractivity: 72.0282 cm^3
• Polarizability: 26.554632 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false