1-[(5-methylpyrazin-2-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 513184
• Molecular Formular: C9H10N6OS
• Molecular Mass: 250.2803
• Monoisotopic Mass: 250.06367997
• SMILES: c1(scnn1)NC(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)Nc1nncs1
• InChI: InChI=1S/C9H10N6OS/c1-6-2-11-7(3-10-6)4-12-8(16)14-9-15-13-5-17-9/h2-3,5H,4H2,1H3,(H2,12,14,15,16)
• InChIKey: XHBQXLFMBRMMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylpyrazin-2-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 1-[(5-methylpyrazin-2-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-[(5-methylpyrazin-2-yl)methyl]-N'-1,3,4-thiadiazol-2-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.239333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9376698
• LogD (pH = 7.4): -0.938244
• Log P: -0.93764687
• Molar Refractivity: 63.667 cm^3
• Polarizability: 22.982096 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.5
• LOG S: -1.91
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 3