2-{4-[(3-fluoropyridin-4-yl)methyl]piperazin-1-yl}-4,6-dimethoxypyrimidine

• ChemBase ID: 790020
• Molecular Formular: C16H20FN5O2
• Molecular Mass: 333.3607032
• Monoisotopic Mass: 333.16010313
• SMILES: c1(nc(cc(n1)OC)OC)N1CCN(Cc2c(F)cncc2)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCN(CC1)Cc1ccncc1F
• InChI: InChI=1S/C16H20FN5O2/c1-23-14-9-15(24-2)20-16(19-14)22-7-5-21(6-8-22)11-12-3-4-18-10-13(12)17/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: JZVNXCFUYHICLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-fluoropyridin-4-yl)methyl]piperazin-1-yl}-4,6-dimethoxypyrimidine
• IUPAC Traditional name: 2-{4-[(3-fluoropyridin-4-yl)methyl]piperazin-1-yl}-4,6-dimethoxypyrimidine
• Synonyms: 2-{4-[(3-fluoropyridin-4-yl)methyl]piperazin-1-yl}-4,6-dimethoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5475327
• LogD (pH = 7.4): 2.18777
• Log P: 2.2067602
• Molar Refractivity: 89.3725 cm^3
• Polarizability: 33.14056 Å^3
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.81
• LOG S: -2.17
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 5