5-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase ID: 401788
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N(CCc1ccccc1)C(CC)CC
• Canonical SMILES: CCC(N(C(=O)c1cnc2n(c1=O)ccs2)CCc1ccccc1)CC
• InChI: InChI=1S/C20H23N3O2S/c1-3-16(4-2)22(11-10-15-8-6-5-7-9-15)18(24)17-14-21-20-23(19(17)25)12-13-26-20/h5-9,12-14,16H,3-4,10-11H2,1-2H3
• InChIKey: CDSUDCPUIIYBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• Synonyms: N-(1-ethylpropyl)-5-oxo-N-(2-phenylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.946428
• LogD (pH = 7.4): 3.9464285
• Log P: 3.9464285
• Molar Refractivity: 105.0882 cm^3
• Polarizability: 40.403908 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.11
• LOG S: -3.69
• Polar Surface Area: 54.68 Å^2
• Rotatable Bonds: 7