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

• ChemBase ID: 529635
• Molecular Formular: C13H17N5O3S
• Molecular Mass: 323.37078
• Monoisotopic Mass: 323.10521043
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCSc1nccn1C
• InChI: InChI=1S/C13H17N5O3S/c1-9-7-18(12(21)16-11(9)20)8-10(19)14-4-6-22-13-15-3-5-17(13)2/h3,5,7H,4,6,8H2,1-2H3,(H,14,19)(H,16,20,21)
• InChIKey: NRZDDSPNGWEASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5592932
• LogD (pH = 7.4): -0.3855991
• Log P: -0.38163906
• Molar Refractivity: 82.4025 cm^3
• Polarizability: 31.308212 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.4
• LOG S: -2.53
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 6