2-[1-(1-methylpiperidin-4-yl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 713134
• Molecular Formular: C18H31N5OS
• Molecular Mass: 365.53664
• Monoisotopic Mass: 365.22493164
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cnc(nc1)SC
• InChI: InChI=1S/C18H31N5OS/c1-21-6-3-16(4-7-21)23-9-8-22(14-17(23)5-10-24)13-15-11-19-18(25-2)20-12-15/h11-12,16-17,24H,3-10,13-14H2,1-2H3
• InChIKey: VMWBXLSOLJTOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-methylpiperidin-4-yl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-methylpiperidin-4-yl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-(1-(1-methyl-4-piperidinyl)-4-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 0.54
• LOG S: -0.04

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.921745
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0507154
• LogD (pH = 7.4): -1.2555872
• Log P: 0.6016859
• Molar Refractivity: 106.299 cm^3
• Polarizability: 41.135014 Å^3
• Polar Surface Area: 55.73 Å^2