1-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepane

• ChemBase ID: 74627
• Molecular Formular: C11H14N4S
• Molecular Mass: 234.32066
• Monoisotopic Mass: 234.09391747
• SMILES: s1c2c(c(ncn2)N2CCCNCC2)cc1
• Canonical SMILES: N1CCCN(CC1)c1ncnc2c1ccs2
• InChI: InChI=1S/C11H14N4S/c1-3-12-4-6-15(5-1)10-9-2-7-16-11(9)14-8-13-10/h2,7-8,12H,1,3-6H2
• InChIKey: BYVSVRKWGWNXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepane
• IUPAC Traditional name: 1-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepane
• Synonyms: 4-(1,4-Diazepan-1-yl)thieno[2,3-d]pyrimidine; 4-Homopiperazinothieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD00830195
• PubChem SID: 162039546
• PubChem CID: 2758029

CALCULATED PROPERTIES

• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6699119
• LogD (pH = 7.4): -0.6024284
• Log P: 1.5197551
• Molar Refractivity: 66.3779 cm^3
• Polarizability: 25.19648 Å^3