1-(5-propylpyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 100997
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: c1(N2CCCNCC2)ncc(cn1)CCC
• Canonical SMILES: CCCc1cnc(nc1)N1CCNCCC1
• InChI: InChI=1S/C12H20N4/c1-2-4-11-9-14-12(15-10-11)16-7-3-5-13-6-8-16/h9-10,13H,2-8H2,1H3
• InChIKey: VCYGWMDVJHDLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-propylpyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-propylpyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-(5-propylpyrimidin-2-yl)-1,4-diazepane

Database IDs

• CAS Number: 651005-92-4
• MDL Number: MFCD01565880
• PubChem SID: 162087053
• PubChem CID: 2796028

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4118745
• LogD (pH = 7.4): -0.3279733
• Log P: 1.7631555
• Molar Refractivity: 66.9609 cm^3
• Polarizability: 25.129631 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%