4-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 497566
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: n1c(N2CCN(C/C(=C/c3occc3)/C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCN(CC1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C17H22N4OS/c1-14(12-15-4-3-11-22-15)13-20-7-9-21(10-8-20)16-5-6-18-17(19-16)23-2/h3-6,11-12H,7-10,13H2,1-2H3/b14-12+
• InChIKey: RDAAAHPXXDEELS-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-{4-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.98762
• LogD (pH = 7.4): 3.4249337
• Log P: 3.5443563
• Molar Refractivity: 97.8235 cm^3
• Polarizability: 36.41424 Å^3
• Polar Surface Area: 45.4 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: 2.79
• LOG S: -2.99
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5