2-(2-{[2-(5-methylthiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 768931
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H16N4O2S/c1-11-2-3-13(24-11)5-8-19-17-20-9-6-14(21-17)15-10-12(16(22)23)4-7-18-15/h2-4,6-7,9-10H,5,8H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: ARGCMUAHRHFFKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(5-methylthiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[2-(5-methylthiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[2-(5-methyl-2-thienyl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6767166
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7245481
• LogD (pH = 7.4): 0.28502998
• Log P: 3.2717679
• Molar Refractivity: 93.7778 cm^3
• Polarizability: 35.679226 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -4.21
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6