N-[2-(1H-imidazol-4-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide

• ChemBase ID: 418301
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: n1c(C(=O)NCCc2nc[nH]c2)cccc1COC
• Canonical SMILES: COCc1cccc(n1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H16N4O2/c1-19-8-11-3-2-4-12(17-11)13(18)15-6-5-10-7-14-9-16-10/h2-4,7,9H,5-6,8H2,1H3,(H,14,16)(H,15,18)
• InChIKey: CCBJTMXITXTZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.083652
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69162285
• LogD (pH = 7.4): 0.045449935
• Log P: 0.09747642
• Molar Refractivity: 70.2937 cm^3
• Polarizability: 26.755516 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.85
• LOG S: -1.68
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6