2-{4-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase ID: 469504
• Molecular Formular: C15H21N5OS2
• Molecular Mass: 351.49014
• Monoisotopic Mass: 351.11875232
• SMILES: n1c(N2CC(N(CC2)C)CCO)cc(nc1N)Sc1sccc1
• Canonical SMILES: OCCC1CN(CCN1C)c1cc(nc(n1)N)Sc1cccs1
• InChI: InChI=1S/C15H21N5OS2/c1-19-5-6-20(10-11(19)4-7-21)12-9-13(18-15(16)17-12)23-14-3-2-8-22-14/h2-3,8-9,11,21H,4-7,10H2,1H3,(H2,16,17,18)
• InChIKey: WKKHGKNTPAXTKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-1-methylpiperazin-2-yl}ethanol
• Synonyms: 2-{4-[2-amino-6-(2-thienylthio)-4-pyrimidinyl]-1-methyl-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.813615
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1115545
• LogD (pH = 7.4): 2.2469313
• Log P: 2.6084862
• Molar Refractivity: 98.2521 cm^3
• Polarizability: 36.45709 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.76
• LOG S: -3.11
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5