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

• ChemBase ID: 721649
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c1(n(cnn1)C1CCCC1)C(Nc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: CC(c1nncn1C1CCCC1)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H21N7O2/c1-12(17-25-22-11-26(17)14-4-2-3-5-14)23-19-21-9-7-15(24-19)16-10-13(18(27)28)6-8-20-16/h6-12,14H,2-5H2,1H3,(H,27,28)(H,21,23,24)
• InChIKey: HKSZFBWDEFZXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6667793
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.01855116
• LogD (pH = 7.4): -1.4210284
• Log P: 1.5760199
• Molar Refractivity: 105.268 cm^3
• Polarizability: 39.688942 Å^3
• Polar Surface Area: 118.71 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: 1.78
• LOG S: -3.49
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 6