6-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}pyridine-3-carboxamide

• ChemBase ID: 552962
• Molecular Formular: C11H14N6O
• Molecular Mass: 246.26846
• Monoisotopic Mass: 246.1229091
• SMILES: n1cnn(c1)CC(Nc1ncc(C(=O)N)cc1)C
• Canonical SMILES: CC(Cn1cncn1)Nc1ccc(cn1)C(=O)N
• InChI: InChI=1S/C11H14N6O/c1-8(5-17-7-13-6-15-17)16-10-3-2-9(4-14-10)11(12)18/h2-4,6-8H,5H2,1H3,(H2,12,18)(H,14,16)
• InChIKey: DSMMTLZUSFDRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: 6-{[1-(1,2,4-triazol-1-yl)propan-2-yl]amino}pyridine-3-carboxamide
• Synonyms: 6-{[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.175208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49007344
• LogD (pH = 7.4): -0.36872175
• Log P: -0.36691433
• Molar Refractivity: 80.0721 cm^3
• Polarizability: 24.423231 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.3
• LOG S: -2.56
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5