6-{[butyl(methyl)amino]methyl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 839476
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCCC)C)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCCn1nc(cc1C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-5-6-10-23(4)13-16-7-8-17(19(26)21-16)18(25)20-9-11-24-15(3)12-14(2)22-24/h7-8,12H,5-6,9-11,13H2,1-4H3,(H,20,25)(H,21,26)
• InChIKey: MFBYZXRLSAXKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[butyl(methyl)amino]methyl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[butyl(methyl)amino]methyl}-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-{[butyl(methyl)amino]methyl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.18613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0206923
• LogD (pH = 7.4): -0.25367844
• Log P: 0.6438747
• Molar Refractivity: 116.5353 cm^3
• Polarizability: 39.1785 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -4.54
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 7