5-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrimidine

• ChemBase ID: 672643
• Molecular Formular: C13H10N4S
• Molecular Mass: 254.3103
• Monoisotopic Mass: 254.06261734
• SMILES: c1(nnc(s1)C)c1cc(c2cncnc2)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C13H10N4S/c1-9-16-17-13(18-9)11-4-2-3-10(5-11)12-6-14-8-15-7-12/h2-8H,1H3
• InChIKey: VJVAGCLDYGCHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6198114
• LogD (pH = 7.4): 1.6198415
• Log P: 1.6198419
• Molar Refractivity: 82.732 cm^3
• Polarizability: 28.447174 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.28
• LOG S: -2.15
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 2