1-(4-ethoxypyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 237725
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: n1c(N2CCCNCC2)nccc1OCC
• Canonical SMILES: CCOc1ccnc(n1)N1CCNCCC1
• InChI: InChI=1S/C11H18N4O/c1-2-16-10-4-6-13-11(14-10)15-8-3-5-12-7-9-15/h4,6,12H,2-3,5,7-9H2,1H3
• InChIKey: PKBQITCFKJSUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxypyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-ethoxypyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-(4-ethoxypyrimidin-2-yl)-1,4-diazepane

Database IDs

• MDL Number: MFCD22391947
• PubChem SID: 164293635
• PubChem CID: 71755993

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0177155
• LogD (pH = 7.4): -0.91205865
• Log P: 1.1541909
• Molar Refractivity: 64.243 cm^3
• Polarizability: 24.04915 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.394

Product Information

• Purity: 95%