N-[1-(cyclohex-1-en-1-yl)ethyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase ID: 740016
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C15H17N3O2S/c1-10(11-5-3-2-4-6-11)16-14(20)12-9-13(19)17-15-18(12)7-8-21-15/h5,7-10H,2-4,6H2,1H3,(H,16,20)
• InChIKey: HPHJUJQSYYNJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.87039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8321025
• LogD (pH = 7.4): 1.8321029
• Log P: 1.8321029
• Molar Refractivity: 84.9743 cm^3
• Polarizability: 31.695889 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.0
• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 3