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

• ChemBase ID: 722812
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)C(CCC1)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCCC1C
• InChI: InChI=1S/C18H24N4O2/c1-3-5-15-10-16(24-21-15)12-20-18(23)14-7-8-17(19-11-14)22-9-4-6-13(22)2/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,20,23)
• InChIKey: JNEFGYLWTAJDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.268098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5566452
• LogD (pH = 7.4): 2.6390905
• Log P: 2.6402578
• Molar Refractivity: 94.3296 cm^3
• Polarizability: 34.756916 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.19
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6