N5-(butan-2-yl)-1-cyclopentyl-N3-ethyl-N3-(2-methylprop-2-en-1-yl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 367554
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(CC)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)N(CC(=C)C)CC)C1CCCC1)C
• InChI: InChI=1S/C22H33N3O3/c1-6-16(5)23-21(27)18-13-25(17-10-8-9-11-17)14-19(20(18)26)22(28)24(7-2)12-15(3)4/h13-14,16-17H,3,6-12H2,1-2,4-5H3,(H,23,27)
• InChIKey: CCJOSTAASLIJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-(butan-2-yl)-1-cyclopentyl-N3-ethyl-N3-(2-methylprop-2-en-1-yl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclopentyl-N3-ethyl-N3-(2-methylprop-2-en-1-yl)-4-oxo-N5-(sec-butyl)pyridine-3,5-dicarboxamide
• Synonyms: N'-(sec-butyl)-1-cyclopentyl-N-ethyl-N-(2-methyl-2-propen-1-yl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.471742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8704538
• LogD (pH = 7.4): 2.870455
• Log P: 2.870455
• Molar Refractivity: 111.6921 cm^3
• Polarizability: 42.694366 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -5.21
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6