5-cyano-N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 330341
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: N#Cc1cc(C(=O)NCc2cccnc2N(C2CCCCC2)C)c([nH]c1=O)C
• InChI: InChI=1S/C21H25N5O2/c1-14-18(11-16(12-22)20(27)25-14)21(28)24-13-15-7-6-10-23-19(15)26(2)17-8-4-3-5-9-17/h6-7,10-11,17H,3-5,8-9,13H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: YOTHIJKERYAPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-cyano-N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-cyano-N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9552746
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1773655
• LogD (pH = 7.4): 1.3693266
• Log P: 1.5263627
• Molar Refractivity: 109.8481 cm^3
• Polarizability: 40.360447 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -3.67
• Polar Surface Area: 101.88 Å^2
• Rotatable Bonds: 5