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

• ChemBase ID: 430300
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: n1c(noc1)C1CCN(Cc2cnc(nc2)NCC2OCCC2)CC1
• Canonical SMILES: C1COC(C1)CNc1ncc(cn1)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C17H24N6O2/c1-2-15(24-7-1)10-20-17-18-8-13(9-19-17)11-23-5-3-14(4-6-23)16-21-12-25-22-16/h8-9,12,14-15H,1-7,10-11H2,(H,18,19,20)
• InChIKey: FATDHVXBYSCABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629159
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.88951474
• LogD (pH = 7.4): 0.67931855
• Log P: 0.9525617
• Molar Refractivity: 96.6962 cm^3
• Polarizability: 35.363453 Å^3
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.45
• LOG S: -1.63
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 6