4-(1-methyl-1H-pyrazol-4-yl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine

• ChemBase ID: 461084
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: n1c(onc1c1ccccc1)C1CN(c2nc(c3cn(nc3)C)ccn2)CCC1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)N1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N7O/c1-27-13-17(12-23-27)18-9-10-22-21(24-18)28-11-5-8-16(14-28)20-25-19(26-29-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,16H,5,8,11,14H2,1H3
• InChIKey: OHFUUVNXLZPDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-4-yl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 4-(1-methylpyrazol-4-yl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine
• Synonyms: 4-(1-methyl-1H-pyrazol-4-yl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9620228
• LogD (pH = 7.4): 3.9635742
• Log P: 3.963594
• Molar Refractivity: 132.8746 cm^3
• Polarizability: 42.58329 Å^3
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.98
• LOG S: -4.57
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 4