N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase ID: 331337
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCc2cn(nc2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCc1cnn(c1)C
• InChI: InChI=1S/C17H20N6OS/c1-3-14-11-25-16(22-14)9-20-17(24)13-4-5-15(19-8-13)18-6-12-7-21-23(2)10-12/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,18,19)(H,20,24)
• InChIKey: ACJWUWOBNFXYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.325684
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2184055
• LogD (pH = 7.4): 1.336053
• Log P: 1.3377969
• Molar Refractivity: 110.2659 cm^3
• Polarizability: 36.255505 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -5.65
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6