3-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 701286
• Molecular Formular: C14H14N6O3S
• Molecular Mass: 346.36436
• Monoisotopic Mass: 346.08480934
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: C(c1csc(n1)c1cnccn1)NC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C14H14N6O3S/c21-11(2-1-9-12(22)20-14(23)19-9)17-5-8-7-24-13(18-8)10-6-15-3-4-16-10/h3-4,6-7,9H,1-2,5H2,(H,17,21)(H2,19,20,22,23)
• InChIKey: YOYDMPGUPBKPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• Synonyms: 3-(2,5-dioxo-4-imidazolidinyl)-N-{[2-(2-pyrazinyl)-1,3-thiazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3778923
• LogD (pH = 7.4): -1.380356
• Log P: -1.37786
• Molar Refractivity: 92.7639 cm^3
• Polarizability: 32.54743 Å^3
• Polar Surface Area: 125.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.634286

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.26
• LOG S: -1.96
• Polar Surface Area: 125.97 Å^2
• Rotatable Bonds: 6