N-benzyl-5-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 723500
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1c(noc1C)C1CN(Cc2cnc(nc2)NCc2ccccc2)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-15-24-19(25-27-15)18-8-5-9-26(14-18)13-17-11-22-20(23-12-17)21-10-16-6-3-2-4-7-16/h2-4,6-7,11-12,18H,5,8-10,13-14H2,1H3,(H,21,22,23)
• InChIKey: VFGDHRCLVDRMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624555
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9192633
• LogD (pH = 7.4): 2.4797971
• Log P: 2.7454906
• Molar Refractivity: 107.3408 cm^3
• Polarizability: 39.343334 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -2.27
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 6