N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase ID: 518732
• Molecular Formular: C10H13N5O2S
• Molecular Mass: 267.30752
• Monoisotopic Mass: 267.07899568
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)NCCSc1nccn1C
• InChI: InChI=1S/C10H13N5O2S/c1-15-4-2-12-10(15)18-5-3-11-8(16)7-6-13-9(17)14-7/h2,4,6H,3,5H2,1H3,(H,11,16)(H2,13,14,17)
• InChIKey: SMPPBYBWFIZTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-oxo-1,3-dihydroimidazole-4-carboxamide
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.130652
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5415411
• LogD (pH = 7.4): -0.37408814
• Log P: -0.3638066
• Molar Refractivity: 68.7447 cm^3
• Polarizability: 25.696077 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.89
• LOG S: -1.91
• Polar Surface Area: 95.57 Å^2
• Rotatable Bonds: 5