2,7,8-trimethyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 707387
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(nnn[nH]1)C(NC(=O)c1c2c(nc(c1)C)c(c(cc2)C)C)C
• Canonical SMILES: Cc1cc(C(=O)NC(c2nnn[nH]2)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C16H18N6O/c1-8-5-6-12-13(7-9(2)17-14(12)10(8)3)16(23)18-11(4)15-19-21-22-20-15/h5-7,11H,1-4H3,(H,18,23)(H,19,20,21,22)
• InChIKey: NPQYGKNETIMQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,7,8-trimethyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]quinoline-4-carboxamide
• Synonyms: 2,7,8-trimethyl-N-[1-(1H-tetrazol-5-yl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.093996
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7439765
• LogD (pH = 7.4): 0.38145804
• Log P: 1.5612212
• Molar Refractivity: 89.3224 cm^3
• Polarizability: 33.408405 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.7
• LOG S: -2.92
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 3