4,6-dimethoxy-2-(4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 477272
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(nc(cc(n1)OC)OC)N1CCN(Cc2nc(oc2)C(C)C)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCN(CC1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C17H25N5O3/c1-12(2)16-18-13(11-25-16)10-21-5-7-22(8-6-21)17-19-14(23-3)9-15(20-17)24-4/h9,11-12H,5-8,10H2,1-4H3
• InChIKey: IGUQPAJPXULJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxy-2-(4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-{4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}-4,6-dimethoxypyrimidine
• Synonyms: 2-{4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}-4,6-dimethoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3135202
• LogD (pH = 7.4): 2.664761
• Log P: 2.6716807
• Molar Refractivity: 95.1423 cm^3
• Polarizability: 35.78752 Å^3
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.96
• LOG S: -2.4
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 6