N-ethyl-2,6-dimethoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 626925
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)C)CC)c(nc(cc1)OC)OC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1OC)OC)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H24N4O3/c1-5-24(20(25)14-7-9-18(26-3)23-19(14)27-4)11-10-17-21-15-8-6-13(2)12-16(15)22-17/h6-9,12H,5,10-11H2,1-4H3,(H,21,22)
• InChIKey: MVCCUFZXOGHRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2,6-dimethoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-2,6-dimethoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: N-ethyl-2,6-dimethoxy-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6782675
• LogD (pH = 7.4): 3.1081126
• Log P: 3.1182783
• Molar Refractivity: 103.6656 cm^3
• Polarizability: 40.34426 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -4.42
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7