N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-6-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 529412
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: n1c(onc1CCNc1cc(N2CCCCC2)ncn1)C1CC1
• Canonical SMILES: C1CCN(CC1)c1ncnc(c1)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C16H22N6O/c1-2-8-22(9-3-1)15-10-14(18-11-19-15)17-7-6-13-20-16(23-21-13)12-4-5-12/h10-12H,1-9H2,(H,17,18,19)
• InChIKey: WYUJXKHMDQCWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-6-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-6-(piperidin-1-yl)pyrimidin-4-amine
• Synonyms: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-6-piperidin-1-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4360542
• LogD (pH = 7.4): 2.7350233
• Log P: 2.8971932
• Molar Refractivity: 91.3924 cm^3
• Polarizability: 32.351093 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: 5
• H Donor: 1
• Log P: 2.53
• LOG S: -3.65
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 6