N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(2-hydroxyethyl)amino]pyridine-3-carboxamide

• ChemBase ID: 566279
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C14H18N4O2S/c1-2-11-9-21-13(18-11)8-17-14(20)10-3-4-12(16-7-10)15-5-6-19/h3-4,7,9,19H,2,5-6,8H2,1H3,(H,15,16)(H,17,20)
• InChIKey: PZPIFCHMAFENLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(2-hydroxyethyl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(2-hydroxyethyl)amino]pyridine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(2-hydroxyethyl)amino]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.306451
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.36985147
• LogD (pH = 7.4): 0.49351364
• Log P: 0.49536175
• Molar Refractivity: 83.0422 cm^3
• Polarizability: 30.576946 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.02
• LOG S: -3.16
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 7