4-methoxy-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrimidine

• ChemBase ID: 838699
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(N2CCN(CC2)C/C=C/c2ccccc2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H22N4O/c1-23-18-14-17(19-15-20-18)22-12-10-21(11-13-22)9-5-8-16-6-3-2-4-7-16/h2-8,14-15H,9-13H2,1H3/b8-5+
• InChIKey: YKPNCRPWSMWWBL-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 4-methoxy-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrimidine
• Synonyms: 4-methoxy-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8135127
• LogD (pH = 7.4): 3.216637
• Log P: 3.3705316
• Molar Refractivity: 95.2224 cm^3
• Polarizability: 35.31531 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -2.98
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5