N-{1-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase ID: 597454
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(n(ncc1)C1CCN(c2c(c(cc(n2)C)C)C#N)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C21H28N6O/c1-14-12-15(2)24-19(17(14)13-22)26-10-7-16(8-11-26)27-18(6-9-23-27)25-20(28)21(3,4)5/h6,9,12,16H,7-8,10-11H2,1-5H3,(H,25,28)
• InChIKey: GTOIQHXTJTUBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• Synonyms: N-{1-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2771637
• LogD (pH = 7.4): 3.3226302
• Log P: 3.323243
• Molar Refractivity: 122.2406 cm^3
• Polarizability: 41.144512 Å^3
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -4.76
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 4