2-amino-4-(2-phenylethyl)-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

• ChemBase ID: 122395
• Molecular Formular: C13H12N4O2S
• Molecular Mass: 288.32498
• Monoisotopic Mass: 288.06809664
• SMILES: c12n(c(=O)[nH]c(=O)c1sc(n2)N)CCc1ccccc1
• Canonical SMILES: Nc1sc2c(n1)n(CCc1ccccc1)c(=O)[nH]c2=O
• InChI: InChI=1S/C13H12N4O2S/c14-12-15-10-9(20-12)11(18)16-13(19)17(10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,14,15)(H,16,18,19)
• InChIKey: YBOCXMILQKELLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-phenylethyl)-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
• IUPAC Traditional name: 2-amino-4-(2-phenylethyl)-6H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
• Synonyms: 2-amino-4-phenethylthiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione

Database IDs

• PubChem SID: 162216748
• PubChem CID: 2996850

CALCULATED PROPERTIES

• Acid pKa: 8.912428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8649957
• LogD (pH = 7.4): 1.8521687
• Log P: 1.8651618
• Molar Refractivity: 75.7393 cm^3
• Polarizability: 27.761795 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true