(4-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-1-methylpiperazin-2-yl)methanol

• ChemBase ID: 497164
• Molecular Formular: C15H26N4OS
• Molecular Mass: 310.45814
• Monoisotopic Mass: 310.18273247
• SMILES: N1(C(CN(Cc2cnc(nc2)SCCCC)CC1)CO)C
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCN(C(C1)CO)C
• InChI: InChI=1S/C15H26N4OS/c1-3-4-7-21-15-16-8-13(9-17-15)10-19-6-5-18(2)14(11-19)12-20/h8-9,14,20H,3-7,10-12H2,1-2H3
• InChIKey: XNMMCQFEBBVZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-1-methylpiperazin-2-yl)methanol
• IUPAC Traditional name: (4-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-1-methylpiperazin-2-yl)methanol
• Synonyms: (4-{[2-(butylthio)pyrimidin-5-yl]methyl}-1-methylpiperazin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4731838
• LogD (pH = 7.4): 1.2399206
• Log P: 1.735041
• Molar Refractivity: 89.9053 cm^3
• Polarizability: 34.811882 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -1.56
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7