1-{5-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepane

• ChemBase ID: 74710
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: s1c2c(c(ncn2)N2CCCNCC2)c(c1)C
• Canonical SMILES: Cc1csc2c1c(ncn2)N1CCNCCC1
• InChI: InChI=1S/C12H16N4S/c1-9-7-17-12-10(9)11(14-8-15-12)16-5-2-3-13-4-6-16/h7-8,13H,2-6H2,1H3
• InChIKey: SXJSWKDFUBISNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepane
• IUPAC Traditional name: 1-{5-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepane
• Synonyms: 4-(1,4-Diazepan-1-yl)-5-methylthieno[2,3-d]pyrimidine; 5-Methyl-4-homopiperazinothieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD08059452
• PubChem SID: 162039629
• PubChem CID: 25631345

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1529577
• LogD (pH = 7.4): -0.08696174
• Log P: 2.0331764
• Molar Refractivity: 71.4191 cm^3
• Polarizability: 26.952986 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true