methyl(pyrazin-2-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase ID: 422121
• Molecular Formular: C14H15N7
• Molecular Mass: 281.3158
• Monoisotopic Mass: 281.13889352
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2nccnc2)C)cc1
• Canonical SMILES: CN(Cc1cnccn1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C14H15N7/c1-21(10-13-8-15-6-7-16-13)9-11-2-4-12(5-3-11)14-17-19-20-18-14/h2-8H,9-10H2,1H3,(H,17,18,19,20)
• InChIKey: GTZYOKZQLYRAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(pyrazin-2-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC Traditional name: methyl(pyrazin-2-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• Synonyms: N-methyl-1-pyrazin-2-yl-N-[4-(2H-tetrazol-5-yl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4753795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.34114084
• LogD (pH = 7.4): 1.017548
• Log P: 1.0986954
• Molar Refractivity: 91.7395 cm^3
• Polarizability: 30.502476 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.78
• LOG S: -0.91
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 5