N-{3-[6-amino-5-cyano-4-(2,2-dimethyloxan-4-yl)pyridin-2-yl]phenyl}acetamide

• ChemBase ID: 865317
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c(nc(cc1C1CC(OCC1)(C)C)c1cc(NC(=O)C)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCOC(C1)(C)C)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C21H24N4O2/c1-13(26)24-16-6-4-5-14(9-16)19-10-17(18(12-22)20(23)25-19)15-7-8-27-21(2,3)11-15/h4-6,9-10,15H,7-8,11H2,1-3H3,(H2,23,25)(H,24,26)
• InChIKey: GNTKLMFMSWQYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[6-amino-5-cyano-4-(2,2-dimethyloxan-4-yl)pyridin-2-yl]phenyl}acetamide
• IUPAC Traditional name: N-{3-[6-amino-5-cyano-4-(2,2-dimethyloxan-4-yl)pyridin-2-yl]phenyl}acetamide
• Synonyms: N-{3-[6-amino-5-cyano-4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)pyridin-2-yl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7652237
• LogD (pH = 7.4): 2.7676013
• Log P: 2.7676318
• Molar Refractivity: 107.0609 cm^3
• Polarizability: 41.008606 Å^3
• Polar Surface Area: 101.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.04
• LOG S: -4.72
• Polar Surface Area: 101.03 Å^2
• Rotatable Bonds: 3