N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 453211
• Molecular Formular: C12H15N5O2S2
• Molecular Mass: 325.4098
• Monoisotopic Mass: 325.06671675
• SMILES: s1c(nnc1C)SCCCNC(=O)Cn1c(=O)nccc1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C12H15N5O2S2/c1-9-15-16-12(21-9)20-7-3-5-13-10(18)8-17-6-2-4-14-11(17)19/h2,4,6H,3,5,7-8H2,1H3,(H,13,18)
• InChIKey: LJISLCHUHKQZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51216
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55953556
• LogD (pH = 7.4): -0.55953306
• Log P: -0.559533
• Molar Refractivity: 83.7867 cm^3
• Polarizability: 30.958347 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.16
• LOG S: -2.75
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 7