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

• ChemBase ID: 501238
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N(C2CCOC2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(C1COCC1)C
• InChI: InChI=1S/C17H22N4O2S/c1-3-13-11-24-16(20-13)9-19-17(22)12-4-5-15(18-8-12)21(2)14-6-7-23-10-14/h4-5,8,11,14H,3,6-7,9-10H2,1-2H3,(H,19,22)
• InChIKey: CLRMEHUYCVLAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.303347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6369021
• LogD (pH = 7.4): 1.7207665
• Log P: 1.7219559
• Molar Refractivity: 94.5948 cm^3
• Polarizability: 35.42568 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -4.63
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5