6-[(1H-imidazol-2-ylmethyl)(methyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 749416
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N(Cc2ncc[nH]2)C)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C19H28N6O/c1-24-12-4-3-5-16(24)8-9-22-19(26)15-6-7-18(23-13-15)25(2)14-17-20-10-11-21-17/h6-7,10-11,13,16H,3-5,8-9,12,14H2,1-2H3,(H,20,21)(H,22,26)
• InChIKey: NDBVIWIZDRGQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1H-imidazol-2-ylmethyl)(methyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[(1H-imidazol-2-ylmethyl)(methyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 6-[(1H-imidazol-2-ylmethyl)(methyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.60427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.790152
• LogD (pH = 7.4): -0.62047017
• Log P: 1.2002982
• Molar Refractivity: 104.2094 cm^3
• Polarizability: 39.024048 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -3.05
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 7