2-{[2-(1,3-thiazol-4-yl)ethyl]amino}pyridine-3-carboxamide

• ChemBase ID: 772969
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: c1(C(=O)N)c(nccc1)NCCc1ncsc1
• Canonical SMILES: NC(=O)c1cccnc1NCCc1cscn1
• InChI: InChI=1S/C11H12N4OS/c12-10(16)9-2-1-4-13-11(9)14-5-3-8-6-17-7-15-8/h1-2,4,6-7H,3,5H2,(H2,12,16)(H,13,14)
• InChIKey: REEMPXIVHNFBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1,3-thiazol-4-yl)ethyl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{[2-(1,3-thiazol-4-yl)ethyl]amino}pyridine-3-carboxamide
• Synonyms: 2-{[2-(1,3-thiazol-4-yl)ethyl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8128845
• LogD (pH = 7.4): 1.0216973
• Log P: 1.0251999
• Molar Refractivity: 67.485 cm^3
• Polarizability: 24.426517 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.16
• LOG S: -2.0
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5