3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}urea

• ChemBase ID: 674118
• Molecular Formular: C13H14N6O2S2
• Molecular Mass: 350.41926
• Monoisotopic Mass: 350.06196572
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(Nc1cnc2n(c1=O)ccs2)NCc1snnc1C(C)C
• InChI: InChI=1S/C13H14N6O2S2/c1-7(2)10-9(23-18-17-10)6-14-12(21)16-8-5-15-13-19(11(8)20)3-4-22-13/h3-5,7H,6H2,1-2H3,(H2,14,16,21)
• InChIKey: GAIUTSHHFKFMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-N'-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3430605
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5327274
• LogD (pH = 7.4): 1.5327237
• Log P: 1.5327281
• Molar Refractivity: 88.945 cm^3
• Polarizability: 33.007687 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.35
• LOG S: -2.77
• Polar Surface Area: 101.28 Å^2
• Rotatable Bonds: 4