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

• ChemBase ID: 121725
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: c1(N2CCCNCC2)ncccn1
• Canonical SMILES: N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C9H14N4/c1-4-11-9(12-5-1)13-7-2-3-10-6-8-13/h1,4-5,10H,2-3,6-8H2
• InChIKey: LZOGPVCTSDAYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21279-57-2
• MDL Number: MFCD06738258
• PubChem SID: 162216078
• PubChem CID: 2772409

CALCULATED PROPERTIES

• Polarizability: 19.681726 Å^3
• 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): -2.8120964
• LogD (pH = 7.4): -1.715578
• Log P: 0.36059672
• Molar Refractivity: 52.7177 cm^3