N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase ID: 460907
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)ccs2)CCCOc1c(C)cccc1C
• InChI: InChI=1S/C19H21N3O3S/c1-13-6-4-7-14(2)16(13)25-10-5-8-21(3)17(23)15-12-20-19-22(18(15)24)9-11-26-19/h4,6-7,9,11-12H,5,8,10H2,1-3H3
• InChIKey: WJOCUFGCXREBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• Synonyms: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8457184
• LogD (pH = 7.4): 2.8457186
• Log P: 2.8457186
• Molar Refractivity: 103.0052 cm^3
• Polarizability: 39.10001 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -3.36
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6