2-(4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 712272
• Molecular Formular: C15H20N8O
• Molecular Mass: 328.3723
• Monoisotopic Mass: 328.1760073
• SMILES: c12C(C(=O)N3CCN(c4ncccn4)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H20N8O/c24-14(12-4-1-2-7-23-13(12)18-19-20-23)21-8-10-22(11-9-21)15-16-5-3-6-17-15/h3,5-6,12H,1-2,4,7-11H2
• InChIKey: NPJSMDSWCCJUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazin-1-yl)pyrimidine
• Synonyms: 9-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.458401
• LogD (pH = 7.4): 0.46049383
• Log P: 0.46052057
• Molar Refractivity: 101.1388 cm^3
• Polarizability: 32.5078 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.14
• LOG S: -2.79
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 2