N-[(2-chlorophenyl)methyl]-6-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 578213
• Molecular Formular: C23H28ClN5O2
• Molecular Mass: 441.95372
• Monoisotopic Mass: 441.19315284
• SMILES: c1(c(nn(c1C)C)C)C(N(Cc1[nH]c(=O)c(cc1)C(=O)NCc1c(Cl)cccc1)C)C
• Canonical SMILES: CN(C(c1c(C)nn(c1C)C)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C23H28ClN5O2/c1-14-21(16(3)29(5)27-14)15(2)28(4)13-18-10-11-19(23(31)26-18)22(30)25-12-17-8-6-7-9-20(17)24/h6-11,15H,12-13H2,1-5H3,(H,25,30)(H,26,31)
• InChIKey: VGUVANVATPJSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-6-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-6-({methyl[1-(trimethylpyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(2-chlorobenzyl)-6-({methyl[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.166944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39360002
• LogD (pH = 7.4): 1.8926134
• Log P: 2.1131053
• Molar Refractivity: 137.0215 cm^3
• Polarizability: 46.874973 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.23
• LOG S: -5.53
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 7