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

• ChemBase ID: 665292
• Molecular Formular: C16H20N6O2S
• Molecular Mass: 360.434
• Monoisotopic Mass: 360.13684491
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NCc1c(n(nc1C)CCC)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1cnc2n(c1=O)ccs2)C
• InChI: InChI=1S/C16H20N6O2S/c1-4-5-22-11(3)12(10(2)20-22)8-17-15(24)19-13-9-18-16-21(14(13)23)6-7-25-16/h6-7,9H,4-5,8H2,1-3H3,(H2,17,19,24)
• InChIKey: QZQOMLPPBKOZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.352826
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0728515
• LogD (pH = 7.4): 1.0747521
• Log P: 1.0747807
• Molar Refractivity: 108.9872 cm^3
• Polarizability: 36.32101 Å^3
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.33
• LOG S: -2.86
• Polar Surface Area: 93.32 Å^2
• Rotatable Bonds: 5