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

• ChemBase ID: 608502
• Molecular Formular: C14H16N4O3S
• Molecular Mass: 320.36684
• Monoisotopic Mass: 320.09431139
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C14H16N4O3S/c1-2-3-17-8-9(6-12(17)20)15-13(21)10-7-11(19)16-14-18(10)4-5-22-14/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,21)
• InChIKey: JFWCMXLIWJGUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 83.4109 cm^3
• Polarizability: 31.374743 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.740613
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2481518
• LogD (pH = 7.4): -0.24815157
• Log P: -0.24815156

供应商提供(Chembridge)

• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: -0.71
• LOG S: -2.24