2-(2H-1,3-benzodioxol-5-yl)-4,6-dimethylpyridine-3-carboxamide

• ChemBase ID: 860701
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: c1(c(nc(cc1C)C)c1cc2c(OCO2)cc1)C(=O)N
• Canonical SMILES: Cc1cc(C)c(c(n1)c1ccc2c(c1)OCO2)C(=O)N
• InChI: InChI=1S/C15H14N2O3/c1-8-5-9(2)17-14(13(8)15(16)18)10-3-4-11-12(6-10)20-7-19-11/h3-6H,7H2,1-2H3,(H2,16,18)
• InChIKey: KWKXPCMMQBVTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-4,6-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-4,6-dimethylpyridine-3-carboxamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-4,6-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.804144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7524875
• LogD (pH = 7.4): 1.9049667
• Log P: 1.9073144
• Molar Refractivity: 73.1433 cm^3
• Polarizability: 29.203094 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.65
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 2