N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 676973
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(cc(no1)CNC1CCN(c2nc(nc(c2)CCC)C)CC1)c1occc1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC(CC1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C21H27N5O2/c1-3-5-17-13-21(24-15(2)23-17)26-9-7-16(8-10-26)22-14-18-12-20(28-25-18)19-6-4-11-27-19/h4,6,11-13,16,22H,3,5,7-10,14H2,1-2H3
• InChIKey: OAUFTOHKHAJUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7403993
• LogD (pH = 7.4): 2.2198102
• Log P: 3.215983
• Molar Refractivity: 109.0016 cm^3
• Polarizability: 42.140217 Å^3
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.69
• LOG S: -3.27
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 7