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

• ChemBase ID: 842006
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C15H20N4O2S/c1-2-12-10-22-14(19-12)9-18-15(21)11-4-5-13(17-8-11)16-6-3-7-20/h4-5,8,10,20H,2-3,6-7,9H2,1H3,(H,16,17)(H,18,21)
• InChIKey: PDNRGOVFNRCCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.323253
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.42433
• LogD (pH = 7.4): 0.553379
• Log P: 0.5553215
• Molar Refractivity: 87.9076 cm^3
• Polarizability: 32.40789 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.77
• LOG S: -3.05
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 8