4-[2-amino-3-cyano-6-(2,2-dimethyloxan-4-yl)-5-methylpyridin-4-yl]benzamide

• ChemBase ID: 441366
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c(nc(c(c1c1ccc(C(=O)N)cc1)C)C1CC(OCC1)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)C(=O)N)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H24N4O2/c1-12-17(13-4-6-14(7-5-13)20(24)26)16(11-22)19(23)25-18(12)15-8-9-27-21(2,3)10-15/h4-7,15H,8-10H2,1-3H3,(H2,23,25)(H2,24,26)
• InChIKey: IUVNKUVXYDQWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-3-cyano-6-(2,2-dimethyloxan-4-yl)-5-methylpyridin-4-yl]benzamide
• IUPAC Traditional name: 4-[2-amino-3-cyano-6-(2,2-dimethyloxan-4-yl)-5-methylpyridin-4-yl]benzamide
• Synonyms: 4-[2-amino-3-cyano-6-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-methylpyridin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.346573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6220357
• LogD (pH = 7.4): 2.637811
• Log P: 2.6380157
• Molar Refractivity: 106.2916 cm^3
• Polarizability: 40.72362 Å^3
• Polar Surface Area: 115.02 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: 2.95
• LOG S: -4.64
• Polar Surface Area: 115.02 Å^2
• Rotatable Bonds: 3