6-({ethyl[(5-methylfuran-2-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 431554
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1oc(cc1)C)CC)C(=O)N
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)N)Cc1ccc(o1)C
• InChI: InChI=1S/C15H19N3O3/c1-3-18(9-12-6-4-10(2)21-12)8-11-5-7-13(14(16)19)15(20)17-11/h4-7H,3,8-9H2,1-2H3,(H2,16,19)(H,17,20)
• InChIKey: RETOVUCYIQWNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({ethyl[(5-methylfuran-2-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-({ethyl[(5-methylfuran-2-yl)methyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-({ethyl[(5-methyl-2-furyl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.167501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7674389
• LogD (pH = 7.4): -0.23980086
• Log P: 0.0021606926
• Molar Refractivity: 81.9332 cm^3
• Polarizability: 30.124508 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -2.63
• Polar Surface Area: 92.33 Å^2
• Rotatable Bonds: 6