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

• ChemBase ID: 534033
• Molecular Formular: C16H19N7
• Molecular Mass: 309.36896
• Monoisotopic Mass: 309.17019364
• SMILES: c1(nn[nH]n1)c1ccc(CN(C(Cc2nccnc2)C)C)cc1
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C16H19N7/c1-12(9-15-10-17-7-8-18-15)23(2)11-13-3-5-14(6-4-13)16-19-21-22-20-16/h3-8,10,12H,9,11H2,1-2H3,(H,19,20,21,22)
• InChIKey: GHGYODGBNYPFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.408619
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1472567
• LogD (pH = 7.4): 0.33649752
• Log P: 0.52353114
• Molar Refractivity: 100.8577 cm^3
• Polarizability: 34.111855 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: -1.61
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 6