N-(furan-2-ylmethyl)-4-{[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}pyridine-2-carboxamide

• ChemBase ID: 857979
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1nc(cn1CCNc1cc(C(=O)NCc2occc2)ncc1)C
• Canonical SMILES: Cc1nnn(c1)CCNc1ccnc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C16H18N6O2/c1-12-11-22(21-20-12)7-6-17-13-4-5-18-15(9-13)16(23)19-10-14-3-2-8-24-14/h2-5,8-9,11H,6-7,10H2,1H3,(H,17,18)(H,19,23)
• InChIKey: WKRPVASTJMKGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-{[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}pyridine-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-{[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]amino}pyridine-2-carboxamide
• Synonyms: N-(2-furylmethyl)-4-{[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361109
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.37529936
• LogD (pH = 7.4): 0.45222834
• Log P: 0.45331323
• Molar Refractivity: 100.6424 cm^3
• Polarizability: 32.65459 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -2.94
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 7