2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]acetamide

• ChemBase ID: 566589
• Molecular Formular: C12H16N6O2S2
• Molecular Mass: 340.42444
• Monoisotopic Mass: 340.07761578
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CSc1sc(nn1)N
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C12H16N6O2S2/c1-7-5-8(2)18(11(20)15-7)4-3-14-9(19)6-21-12-17-16-10(13)22-12/h5H,3-4,6H2,1-2H3,(H2,13,16)(H,14,19)
• InChIKey: CDXXXNXPTXXUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224695
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6366433
• LogD (pH = 7.4): -0.6366416
• Log P: -0.63664156
• Molar Refractivity: 89.0483 cm^3
• Polarizability: 32.194263 Å^3
• Polar Surface Area: 113.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.74
• LOG S: -2.36
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 6