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

• ChemBase ID: 402241
• Molecular Formular: C12H15N5O3S
• Molecular Mass: 309.3442
• Monoisotopic Mass: 309.08956037
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCCSc1nccn1C
• InChI: InChI=1S/C12H15N5O3S/c1-17-4-2-14-12(17)21-5-3-13-9(18)6-8-7-15-11(20)16-10(8)19/h2,4,7H,3,5-6H2,1H3,(H,13,18)(H2,15,16,19,20)
• InChIKey: APDXTGAMMDFLSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.67369
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1366409
• LogD (pH = 7.4): -0.96413815
• Log P: -0.9589715
• Molar Refractivity: 77.6876 cm^3
• Polarizability: 29.48331 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.24
• LOG S: -2.56
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 6