N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(methylamino)pyridine-3-carboxamide

• ChemBase ID: 521999
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(NC)cc1)C
• Canonical SMILES: CNc1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C15H20N4O2/c1-10-13(11(2)21-19-10)5-4-8-17-15(20)12-6-7-14(16-3)18-9-12/h6-7,9H,4-5,8H2,1-3H3,(H,16,18)(H,17,20)
• InChIKey: IDRQYKGQCFQOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(methylamino)pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(methylamino)pyridine-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-(methylamino)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.64854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9095504
• LogD (pH = 7.4): 1.0481911
• Log P: 1.0503052
• Molar Refractivity: 83.5353 cm^3
• Polarizability: 29.897175 Å^3
• Polar Surface Area: 80.05 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: 1.3
• LOG S: -4.28
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5