N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase ID: 722251
• Molecular Formular: C13H13N5O2S3
• Molecular Mass: 367.46962
• Monoisotopic Mass: 367.02313768
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C13H13N5O2S3/c1-8-16-17-13(23-8)22-5-2-3-14-10(19)9-7-15-12-18(11(9)20)4-6-21-12/h4,6-7H,2-3,5H2,1H3,(H,14,19)
• InChIKey: KUFRAFAIVLQDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8596684
• LogD (pH = 7.4): 0.8596708
• Log P: 0.85967094
• Molar Refractivity: 93.6162 cm^3
• Polarizability: 34.9171 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.71
• LOG S: -2.58
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 6