2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase ID: 742019
• Molecular Formular: C16H24N8O
• Molecular Mass: 344.41476
• Monoisotopic Mass: 344.20730743
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1ncc(nc1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H24N8O/c1-12-3-5-23(6-4-12)10-15-20-21-22-24(15)11-16(25)19-9-14-8-17-13(2)7-18-14/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,25)
• InChIKey: XGJLVANUYUPTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902698
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0480943
• LogD (pH = 7.4): -1.1399323
• Log P: -1.0986527
• Molar Refractivity: 105.2665 cm^3
• Polarizability: 35.421406 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.23
• LOG S: -2.83
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 6