4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

• ChemBase ID: 667400
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n1c(c2c(nc(N3CCN(CC3)C)nc2)C)onc1C1COCC1
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H22N6O2/c1-11-13(15-19-14(20-24-15)12-3-8-23-10-12)9-17-16(18-11)22-6-4-21(2)5-7-22/h9,12H,3-8,10H2,1-2H3
• InChIKey: GVVLAVPXCQIQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• IUPAC Traditional name: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• Synonyms: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.36979416
• LogD (pH = 7.4): 1.0824939
• Log P: 1.2708368
• Molar Refractivity: 102.0763 cm^3
• Polarizability: 34.125687 Å^3
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.48
• LOG S: -1.86
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 3