4-hydrazinyl-5-methylthieno[2,3-d]pyrimidine

• ChemBase ID: 81685
• Molecular Formular: C7H8N4S
• Molecular Mass: 180.23022
• Monoisotopic Mass: 180.04696728
• SMILES: s1c2c(c(ncn2)NN)c(c1)C
• Canonical SMILES: NNc1ncnc2c1c(C)cs2
• InChI: InChI=1S/C7H8N4S/c1-4-2-12-7-5(4)6(11-8)9-3-10-7/h2-3H,8H2,1H3,(H,9,10,11)
• InChIKey: IWRWDRZDFILWMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-5-methylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-hydrazinyl-5-methylthieno[2,3-d]pyrimidine
• Synonyms: 4-hydrazino-5-methylthieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 19786-56-2
• MDL Number: MFCD00205195
• PubChem SID: 162068804
• PubChem CID: 2777620

CALCULATED PROPERTIES

• Acid pKa: 18.592222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7721123
• LogD (pH = 7.4): 1.7924149
• Log P: 1.7927438
• Molar Refractivity: 51.0764 cm^3
• Polarizability: 18.386044 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true