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

• ChemBase ID: 371356
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)c1cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N5O/c1-22(2)16-8-7-12(11-19-16)17(23)18-10-9-15-20-13-5-3-4-6-14(13)21-15/h3-8,11H,9-10H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: KASUHIPOMSXGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5235001
• LogD (pH = 7.4): 1.8479804
• Log P: 1.8533016
• Molar Refractivity: 90.1678 cm^3
• Polarizability: 34.679096 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -3.66
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5