5-[4-(pyrimidin-5-yl)phenyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 824314
• Molecular Formular: C12H9N5S
• Molecular Mass: 255.29836
• Monoisotopic Mass: 255.05786631
• SMILES: s1c(nnc1N)c1ccc(c2cncnc2)cc1
• Canonical SMILES: Nc1nnc(s1)c1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C12H9N5S/c13-12-17-16-11(18-12)9-3-1-8(2-4-9)10-5-14-7-15-6-10/h1-7H,(H2,13,17)
• InChIKey: LWIHISPKSONLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(pyrimidin-5-yl)phenyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[4-(pyrimidin-5-yl)phenyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4-pyrimidin-5-ylphenyl)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.85694
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3520712
• LogD (pH = 7.4): 1.3521008
• Log P: 1.3521012
• Molar Refractivity: 82.465 cm^3
• Polarizability: 27.808502 Å^3
• Polar Surface Area: 77.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -1.85
• Polar Surface Area: 77.58 Å^2
• Rotatable Bonds: 2