2-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}pyrimidine

• ChemBase ID: 512544
• Molecular Formular: C16H16N8O
• Molecular Mass: 336.35124
• Monoisotopic Mass: 336.14470717
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(c3ncccn3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H16N8O/c25-15(13-5-2-1-4-12(13)14-19-21-22-20-14)23-8-10-24(11-9-23)16-17-6-3-7-18-16/h1-7H,8-11H2,(H,19,20,21,22)
• InChIKey: SCDFXMDHUOWSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}pyrimidine
• Synonyms: 2-{4-[2-(1H-tetrazol-5-yl)benzoyl]piperazin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.14225
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.14454395
• LogD (pH = 7.4): -0.5571633
• Log P: 0.77276343
• Molar Refractivity: 105.4509 cm^3
• Polarizability: 34.118042 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.05
• LOG S: -2.92
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 3