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

• ChemBase ID: 318104
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: n1c(n(nc1C)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H17N7O2/c1-10-20-11(2)23(22-10)8-7-19-16-18-6-4-13(21-16)14-9-12(15(24)25)3-5-17-14/h3-6,9H,7-8H2,1-2H3,(H,24,25)(H,18,19,21)
• InChIKey: PITMTKNKLZTLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7331858
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.7416649
• LogD (pH = 7.4): -2.2187116
• Log P: 0.5523863
• Molar Refractivity: 103.5852 cm^3
• Polarizability: 34.740112 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: 0.36
• LOG S: -1.98
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 6