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

• ChemBase ID: 849710
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: n1c(scc1CC)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CCc1csc(n1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H15N5O2S/c1-2-11-9-24-14(20-11)8-19-16-18-6-4-12(21-16)13-7-10(15(22)23)3-5-17-13/h3-7,9H,2,8H2,1H3,(H,22,23)(H,18,19,21)
• InChIKey: BOGRUAJBZGRAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6736064
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.44095325
• LogD (pH = 7.4): -0.9985433
• Log P: 1.9804808
• Molar Refractivity: 90.72 cm^3
• Polarizability: 34.896168 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.64
• LOG S: -3.94
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6