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

• ChemBase ID: 554749
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Cn1nnnc1CN(C(C)C)C)C
• InChI: InChI=1S/C17H27N7O/c1-6-14-7-8-15(18-9-14)10-23(5)17(25)12-24-16(19-20-21-24)11-22(4)13(2)3/h7-9,13H,6,10-12H2,1-5H3
• InChIKey: NSHRCFIXFNWMQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(5-ethylpyridin-2-yl)methyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methylacetamide
• Synonyms: N-[(5-ethyl-2-pyridinyl)methyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.2985425
• LogD (pH = 7.4): 0.7513054
• Log P: 0.80531335
• Molar Refractivity: 109.8476 cm^3
• Polarizability: 37.010277 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.86
• LOG S: -1.08
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6