2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase ID: 676978
• Molecular Formular: C13H19N5O3S
• Molecular Mass: 325.38666
• Monoisotopic Mass: 325.12086049
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCSc1n(ccn1)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCSc1nccn1C
• InChI: InChI=1S/C13H19N5O3S/c1-16-6-4-15-12(16)22-7-5-14-10(19)8-9-11(20)18(3)13(21)17(9)2/h4,6,9H,5,7-8H2,1-3H3,(H,14,19)
• InChIKey: UDPORTMXEPANQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC Traditional name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• Synonyms: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8771146
• LogD (pH = 7.4): -0.70236045
• Log P: -0.6994739
• Molar Refractivity: 82.4636 cm^3
• Polarizability: 31.557962 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.42
• LOG S: -1.67
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6