3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-(dimethyl-1,2-oxazol-4-yl)urea

• ChemBase ID: 785704
• Molecular Formular: C9H12N6O2S
• Molecular Mass: 268.29558
• Monoisotopic Mass: 268.07424465
• SMILES: c1(c(onc1C)C)NC(=O)NCc1sc(nn1)N
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCc1nnc(s1)N
• InChI: InChI=1S/C9H12N6O2S/c1-4-7(5(2)17-15-4)12-9(16)11-3-6-13-14-8(10)18-6/h3H2,1-2H3,(H2,10,14)(H2,11,12,16)
• InChIKey: FVUURBSBFFAASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-(dimethyl-1,2-oxazol-4-yl)urea
• IUPAC Traditional name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-(dimethyl-1,2-oxazol-4-yl)urea
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-N'-(3,5-dimethylisoxazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.776445
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7754453
• LogD (pH = 7.4): -0.7756003
• Log P: -0.7754267
• Molar Refractivity: 69.1221 cm^3
• Polarizability: 23.745478 Å^3
• Polar Surface Area: 118.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.35
• LOG S: -2.17
• Polar Surface Area: 118.96 Å^2
• Rotatable Bonds: 3