2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)acetamide

• ChemBase ID: 614590
• Molecular Formular: C17H20N8O
• Molecular Mass: 352.3937
• Monoisotopic Mass: 352.1760073
• SMILES: n1(c(nnn1)N)CC(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: O=C(Cn1nnnc1N)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C17H20N8O/c1-24(11-13-6-3-2-4-7-13)16-14(8-5-9-19-16)10-20-15(26)12-25-17(18)21-22-23-25/h2-9H,10-12H2,1H3,(H,20,26)(H2,18,21,23)
• InChIKey: PYMYTXKVKLVSKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7396965
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.34794417
• LogD (pH = 7.4): 1.0128452
• Log P: 1.0365278
• Molar Refractivity: 112.3222 cm^3
• Polarizability: 36.390842 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -2.23
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 7