N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 581917
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C16H23N7O2/c1-11-7-17-13(12(2)16(11)25)8-18-15(24)10-23-14(19-20-21-23)9-22-5-3-4-6-22/h7H,3-6,8-10H2,1-2H3,(H,17,25)(H,18,24)
• InChIKey: QEWTZZOLUXAKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.79091
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.919819
• LogD (pH = 7.4): -0.057283767
• Log P: -0.02066081
• Molar Refractivity: 105.7456 cm^3
• Polarizability: 35.01686 Å^3
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.85
• LOG S: -1.45
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 6