N-[(4-hydroxyazepan-4-yl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase ID: 463994
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)NCC1(O)CCNCCC1
• InChI: InChI=1S/C14H18N4O3S/c19-11(17-9-14(21)2-1-4-15-5-3-14)10-8-16-13-18(12(10)20)6-7-22-13/h6-8,15,21H,1-5,9H2,(H,17,19)
• InChIKey: ZJCHZPJEBCDPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyazepan-4-yl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[(4-hydroxyazepan-4-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• Synonyms: N-[(4-hydroxy-4-azepanyl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647891
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.920966
• LogD (pH = 7.4): -3.071996
• Log P: -0.7140221
• Molar Refractivity: 83.5914 cm^3
• Polarizability: 32.28748 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.76
• LOG S: -0.5
• Polar Surface Area: 95.73 Å^2
• Rotatable Bonds: 3