ethyl 2-(1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperidin-2-yl)acetate

• ChemBase ID: 644186
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C16H19N3O4S/c1-2-23-13(20)9-11-5-3-4-6-18(11)14(21)12-10-17-16-19(15(12)22)7-8-24-16/h7-8,10-11H,2-6,9H2,1H3
• InChIKey: BESVVPOOONTDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperidin-2-yl)acetate
• Synonyms: ethyl {1-[(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2426974
• LogD (pH = 7.4): 1.2426976
• Log P: 1.2426976
• Molar Refractivity: 89.6191 cm^3
• Polarizability: 34.60971 Å^3
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.73
• LOG S: -2.43
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 5