4-methyl-5H,7H,8H-thiopyrano[4,3-d]pyrimidin-2-amine

• ChemBase ID: 5820
• Molecular Formular: C8H11N3S
• Molecular Mass: 181.25804
• Monoisotopic Mass: 181.06736837
• SMILES: Nc1nc(C)c2c(n1)CCSC2
• Canonical SMILES: Nc1nc2CCSCc2c(n1)C
• InChI: InChI=1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)
• InChIKey: ONZWAEXRMZGFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5H,7H,8H-thiopyrano[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-5H,7H,8H-thiopyrano[4,3-d]pyrimidin-2-amine
• Synonyms: 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine

Database IDs

• PubChem SID: 99444665; 160969247
• PubChem CID: 2726820

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.920637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77221435
• LogD (pH = 7.4): 0.8665787
• Log P: 0.8679285
• Molar Refractivity: 52.2367 cm^3
• Polarizability: 19.221502 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.04
• LOG S: -1.61
• Solubility (Water): 4.41e+00 g/l

DETAILS

DrugBank - DB08194

Drug information: experimental