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

• ChemBase ID: 348047
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1c(noc1)C1CCN(Cc2cnc(nc2)NCc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C19H22N6O/c1-2-4-15(5-3-1)10-20-19-21-11-16(12-22-19)13-25-8-6-17(7-9-25)18-23-14-26-24-18/h1-5,11-12,14,17H,6-10,13H2,(H,20,21,22)
• InChIKey: UQIWERLWNPDITG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624555
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5203595
• LogD (pH = 7.4): 2.0888023
• Log P: 2.3616846
• Molar Refractivity: 103.0541 cm^3
• Polarizability: 37.58197 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: 6
• H Donor: 1
• Log P: 1.32
• LOG S: -1.87
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 6