N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(1H-pyrazol-5-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase ID: 480394
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N(Cc2[nH]ncc2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C17H20N6OS/c1-3-13-11-25-16(21-13)9-19-17(24)12-4-5-15(18-8-12)23(2)10-14-6-7-20-22-14/h4-8,11H,3,9-10H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: AJHFZIRGPQSMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(1H-pyrazol-5-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(2H-pyrazol-3-ylmethyl)amino]pyridine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(1H-pyrazol-5-ylmethyl)amino]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.956653
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6847101
• LogD (pH = 7.4): 1.7682035
• Log P: 1.7693877
• Molar Refractivity: 99.1622 cm^3
• Polarizability: 36.333744 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -5.22
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6