N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 854369
• Molecular Formular: C15H22N8O
• Molecular Mass: 330.38818
• Monoisotopic Mass: 330.19165736
• SMILES: n1nn(cn1)CCC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCn1cnnn1
• InChI: InChI=1S/C15H22N8O/c1-21-7-9-22(10-8-21)15-13(3-2-5-16-15)11-17-14(24)4-6-23-12-18-19-20-23/h2-3,5,12H,4,6-11H2,1H3,(H,17,24)
• InChIKey: GXLIGTNHNOIXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.097968
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4546204
• LogD (pH = 7.4): -0.7682977
• Log P: -0.45913714
• Molar Refractivity: 104.2854 cm^3
• Polarizability: 33.84842 Å^3
• Polar Surface Area: 92.07 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: -1.09
• LOG S: -1.99
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 6