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

• ChemBase ID: 691515
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2CCN(CC2)CC)cc1)C
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-4-24-10-12-25(13-11-24)19-8-7-17(14-22-19)20(26)21-9-5-6-18-15(2)23-27-16(18)3/h7-8,14H,4-6,9-13H2,1-3H3,(H,21,26)
• InChIKey: IANGNCRGNUIMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.611199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2767387
• LogD (pH = 7.4): 1.4273818
• Log P: 1.8894986
• Molar Refractivity: 108.5688 cm^3
• Polarizability: 39.88591 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -4.66
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 6