N-ethyl-4-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 696932
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)c1c(ccnc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cnccc1C)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H22N4O/c1-4-23(19(24)15-12-20-10-8-13(15)2)11-9-17-21-16-7-5-6-14(3)18(16)22-17/h5-8,10,12H,4,9,11H2,1-3H3,(H,21,22)
• InChIKey: SNIDOKCTFCSROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-4-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: N-ethyl-4-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.31486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3302703
• LogD (pH = 7.4): 2.7494483
• Log P: 2.758127
• Molar Refractivity: 95.1534 cm^3
• Polarizability: 37.079845 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.54
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5