N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,8-naphthyridine-2-carboxamide

• ChemBase ID: 755091
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)c1nc2ncccc2cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(n1)nccc2)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C21H21N5O/c1-3-26(12-10-19-23-16-8-6-14(2)13-18(16)24-19)21(27)17-9-7-15-5-4-11-22-20(15)25-17/h4-9,11,13H,3,10,12H2,1-2H3,(H,23,24)
• InChIKey: DNDDNIFVKJHCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,8-naphthyridine-2-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,8-naphthyridine-2-carboxamide
• Synonyms: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-1,8-naphthyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6732056
• LogD (pH = 7.4): 3.1030495
• Log P: 3.1132152
• Molar Refractivity: 105.2343 cm^3
• Polarizability: 41.275234 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -4.72
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5