6-(cyclopentylamino)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 440544
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(NC2CCCC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NC1CCCC1
• InChI: InChI=1S/C18H24N4O2/c1-2-5-15-10-16(24-22-15)12-20-18(23)13-8-9-17(19-11-13)21-14-6-3-4-7-14/h8-11,14H,2-7,12H2,1H3,(H,19,21)(H,20,23)
• InChIKey: REMMXHLQDLWLQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopentylamino)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(cyclopentylamino)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-(cyclopentylamino)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4146833
• LogD (pH = 7.4): 2.535522
• Log P: 2.5373216
• Molar Refractivity: 94.5482 cm^3
• Polarizability: 34.75754 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.38
• LOG S: -5.52
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5