2-{[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino}pyridine-3-carboxamide

• ChemBase ID: 531530
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)CC(Nc2c(C(=O)N)cccn2)C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)Nc1ncccc1C(=O)N
• InChI: InChI=1S/C17H24N4O2/c18-16(23)14-7-4-8-19-17(14)20-13-9-15(22)21(11-13)10-12-5-2-1-3-6-12/h4,7-8,12-13H,1-3,5-6,9-11H2,(H2,18,23)(H,19,20)
• InChIKey: WKZCEOZJYNXGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino}pyridine-3-carboxamide
• Synonyms: 2-{[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.780058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4869393
• LogD (pH = 7.4): 1.6782454
• Log P: 1.6813803
• Molar Refractivity: 89.3326 cm^3
• Polarizability: 33.43209 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -3.69
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5