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

• ChemBase ID: 419264
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: c1(n(cnn1)CCC)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CCCn1cnnc1CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H17N7O2/c1-2-7-23-10-20-22-14(23)9-19-16-18-6-4-12(21-16)13-8-11(15(24)25)3-5-17-13/h3-6,8,10H,2,7,9H2,1H3,(H,24,25)(H,18,19,21)
• InChIKey: NYUWNRWPTDHACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6720498
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.0255289
• LogD (pH = 7.4): -2.465118
• Log P: 0.51703936
• Molar Refractivity: 93.6335 cm^3
• Polarizability: 34.90114 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: 1.0
• LOG S: -2.53
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 7