2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide

• ChemBase ID: 576296
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: n1(c(nnn1)N)CC(=O)NCc1c2c(nccc2)ccc1C
• Canonical SMILES: O=C(Cn1nnnc1N)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C14H15N7O/c1-9-4-5-12-10(3-2-6-16-12)11(9)7-17-13(22)8-21-14(15)18-19-20-21/h2-6H,7-8H2,1H3,(H,17,22)(H2,15,18,20)
• InChIKey: AVMRLLVUOOHFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide
• Synonyms: 2-(5-amino-1H-tetrazol-1-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.776757
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4706276
• LogD (pH = 7.4): 0.49794096
• Log P: 0.49830168
• Molar Refractivity: 94.0869 cm^3
• Polarizability: 31.230083 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -2.49
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 4