1-(4-methyl-2-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-5-yl)ethan-1-one

• ChemBase ID: 587420
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1c(noc1C1CN(c2nc(c(cn2)C(=O)C)C)CCC1)c1cnccc1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-12-16(13(2)26)10-21-19(22-12)25-8-4-6-15(11-25)18-23-17(24-27-18)14-5-3-7-20-9-14/h3,5,7,9-10,15H,4,6,8,11H2,1-2H3
• InChIKey: BBTZOBXROKFMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-2-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methyl-2-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-5-yl)ethanone
• Synonyms: 1-{4-methyl-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-5-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.755057
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.0080552
• LogD (pH = 7.4): 2.0150821
• Log P: 2.0151722
• Molar Refractivity: 112.0444 cm^3
• Polarizability: 37.6925 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.04
• LOG S: -3.99
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4