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

• ChemBase ID: 421308
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(C)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NC(C)C)C1CCCC1)CC(=C)C
• InChI: InChI=1S/C21H31N3O3/c1-6-23(11-14(2)3)21(27)18-13-24(16-9-7-8-10-16)12-17(19(18)25)20(26)22-15(4)5/h12-13,15-16H,2,6-11H2,1,3-5H3,(H,22,26)
• InChIKey: FZNVTHXAMYXKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3479316
• LogD (pH = 7.4): 2.3479326
• Log P: 2.3479326
• Molar Refractivity: 107.1681 cm^3
• Polarizability: 40.854614 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -4.9
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5