2-(4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 455239
• Molecular Formular: C14H14N8O
• Molecular Mass: 310.31396
• Monoisotopic Mass: 310.12905711
• SMILES: c12n(nnn1)ccc(C(=O)N1CCN(c3ncccn3)CC1)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H14N8O/c23-13(11-2-5-22-12(10-11)17-18-19-22)20-6-8-21(9-7-20)14-15-3-1-4-16-14/h1-5,10H,6-9H2
• InChIKey: JTGYBBNWAIWEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.59232086
• LogD (pH = 7.4): 0.5944137
• Log P: 0.59444046
• Molar Refractivity: 96.1815 cm^3
• Polarizability: 30.040884 Å^3
• Polar Surface Area: 92.41 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: -0.83
• LOG S: -2.06
• Polar Surface Area: 92.41 Å^2
• Rotatable Bonds: 2