N-(2-aminoethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 256958
• Molecular Formular: C8H10N4S
• Molecular Mass: 194.2568
• Monoisotopic Mass: 194.06261734
• SMILES: c12c(ncnc1NCCN)scc2
• Canonical SMILES: NCCNc1ncnc2c1ccs2
• InChI: InChI=1S/C8H10N4S/c9-2-3-10-7-6-1-4-13-8(6)12-5-11-7/h1,4-5H,2-3,9H2,(H,10,11,12)
• InChIKey: ILOPDCTYPQCQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2-aminoethyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-(2-aminoethyl)-N-thieno[2,3-d]pyrimidin-4-ylamine

Database IDs

• MDL Number: MFCD09041253
• PubChem SID: 164312868
• PubChem CID: 16767845

CALCULATED PROPERTIES

• Acid pKa: 18.882292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4496908
• LogD (pH = 7.4): -1.5927306
• Log P: 0.5634742
• Molar Refractivity: 54.4721 cm^3
• Polarizability: 20.403923 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 0.71

Product Information

• Purity: 95%