N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase ID: 334841
• Molecular Formular: C13H18N6O2S2
• Molecular Mass: 354.45102
• Monoisotopic Mass: 354.09326585
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCCSc1n(cnn1)C)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)NCCSc1nncn1C
• InChI: InChI=1S/C13H18N6O2S2/c1-8-6-10(20)17-12(16-8)23-9(2)11(21)14-4-5-22-13-18-15-7-19(13)3/h6-7,9H,4-5H2,1-3H3,(H,14,21)(H,16,17,20)
• InChIKey: URLUCJPUGZFMMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• Synonyms: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21793313
• LogD (pH = 7.4): 0.19936474
• Log P: 0.21831349
• Molar Refractivity: 95.1252 cm^3
• Polarizability: 34.864513 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -2.29
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 7