5-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase ID: 706804
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: n1c(noc1C)C1CCN(Cc2cnc(c3sccc3)nc2)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H19N5OS/c1-12-20-16(21-23-12)14-4-6-22(7-5-14)11-13-9-18-17(19-10-13)15-3-2-8-24-15/h2-3,8-10,14H,4-7,11H2,1H3
• InChIKey: ZOGPROGULZMNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• Synonyms: 5-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-2-(2-thienyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.61542815
• LogD (pH = 7.4): 2.3037307
• Log P: 2.733106
• Molar Refractivity: 105.0434 cm^3
• Polarizability: 35.728996 Å^3
• Polar Surface Area: 67.94 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: 1.5
• LOG S: -1.96
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4