4-hydrazinyl-7-methylthieno[3,2-d]pyrimidine

• ChemBase ID: 81657
• Molecular Formular: C7H8N4S
• Molecular Mass: 180.23022
• Monoisotopic Mass: 180.04696728
• SMILES: s1c2c(ncnc2NN)c(c1)C
• Canonical SMILES: NNc1ncnc2c1scc2C
• InChI: InChI=1S/C7H8N4S/c1-4-2-12-6-5(4)9-3-10-7(6)11-8/h2-3H,8H2,1H3,(H,9,10,11)
• InChIKey: OYVFRPLAVKGESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-7-methylthieno[3,2-d]pyrimidine
• IUPAC Traditional name: 4-hydrazinyl-7-methylthieno[3,2-d]pyrimidine
• Synonyms: 4-hydrazino-7-methylthieno[3,2-d]pyrimidine

Database IDs

• CAS Number: 175137-22-1
• MDL Number: MFCD00205196
• PubChem SID: 162068776
• PubChem CID: 2777587

CALCULATED PROPERTIES

• Acid pKa: 17.260305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7578199
• LogD (pH = 7.4): 1.8096241
• Log P: 1.8111321
• Molar Refractivity: 50.7518 cm^3
• Polarizability: 19.033295 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true