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

• ChemBase ID: 590517
• Molecular Formular: C14H14N6O3S
• Molecular Mass: 346.36436
• Monoisotopic Mass: 346.08480934
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C14H14N6O3S/c21-10(3-2-9-12(22)20-14(23)19-9)17-6-8-7-24-13(18-8)11-15-4-1-5-16-11/h1,4-5,7,9H,2-3,6H2,(H,17,21)(H2,19,20,22,23)
• InChIKey: VFXUHAQXMNCKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.633384
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.39261347
• LogD (pH = 7.4): -0.39509
• Log P: -0.3925818
• Molar Refractivity: 104.3889 cm^3
• Polarizability: 31.929459 Å^3
• Polar Surface Area: 125.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.78
• LOG S: -1.51
• Polar Surface Area: 125.97 Å^2
• Rotatable Bonds: 6