2-(2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 746174
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: n1(c(nnc1)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1)CC
• Canonical SMILES: CCn1cnnc1CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H17N7O2/c1-2-23-10-20-22-14(23)5-8-19-16-18-7-4-12(21-16)13-9-11(15(24)25)3-6-17-13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,24,25)(H,18,19,21)
• InChIKey: GRAQPFHFYMWTRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7251604
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.3102301
• LogD (pH = 7.4): -2.750061
• Log P: -0.013988357
• Molar Refractivity: 93.8089 cm^3
• Polarizability: 34.826942 Å^3
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.64
• LOG S: -2.22
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 7