2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-1,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 634126
• Molecular Formular: C20H33N3O2
• Molecular Mass: 347.49492
• Monoisotopic Mass: 347.25727731
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1c(=O)cc(n(c1CC1CCCC1)C)C)CC
• InChI: InChI=1S/C20H33N3O2/c1-5-23(6-2)12-11-21-20(25)19-17(14-16-9-7-8-10-16)22(4)15(3)13-18(19)24/h13,16H,5-12,14H2,1-4H3,(H,21,25)
• InChIKey: JBXNAPCBAZZWHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-1,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-1,6-dimethyl-4-oxopyridine-3-carboxamide
• Synonyms: 2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-1,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.681306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2818085
• LogD (pH = 7.4): 1.4868023
• Log P: 2.4767036
• Molar Refractivity: 105.9322 cm^3
• Polarizability: 39.568054 Å^3
• Polar Surface Area: 52.65 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: 2.59
• LOG S: -3.4
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5