N-benzyl-6-(dimethylamino)-N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]pyridine-3-carboxamide

• ChemBase ID: 369255
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C(=O)(N(C(Cc1[nH]cnc1)CO)Cc1ccccc1)c1cnc(N(C)C)cc1
• Canonical SMILES: OCC(N(C(=O)c1ccc(nc1)N(C)C)Cc1ccccc1)Cc1cnc[nH]1
• InChI: InChI=1S/C21H25N5O2/c1-25(2)20-9-8-17(11-23-20)21(28)26(13-16-6-4-3-5-7-16)19(14-27)10-18-12-22-15-24-18/h3-9,11-12,15,19,27H,10,13-14H2,1-2H3,(H,22,24)
• InChIKey: NWDIOHSCGCIAEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-(dimethylamino)-N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-6-(dimethylamino)-N-[1-hydroxy-3-(3H-imidazol-4-yl)propan-2-yl]pyridine-3-carboxamide
• Synonyms: N-benzyl-6-(dimethylamino)-N-[2-hydroxy-1-(1H-imidazol-5-ylmethyl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.92726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8088007
• LogD (pH = 7.4): 1.3717234
• Log P: 1.4361694
• Molar Refractivity: 110.4004 cm^3
• Polarizability: 41.071762 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -3.12
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 8