2-[4-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-1-methylpiperazin-2-yl]ethan-1-ol

• ChemBase ID: 683897
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: n1c(N2CC(N(CC2)C)CCO)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: OCCC1CN(CCN1C)c1cc(N)nc(n1)SCc1ccc(cc1)C
• InChI: InChI=1S/C19H27N5OS/c1-14-3-5-15(6-4-14)13-26-19-21-17(20)11-18(22-19)24-9-8-23(2)16(12-24)7-10-25/h3-6,11,16,25H,7-10,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: VRGPXOXRWHAVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-1-methylpiperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-1-methylpiperazin-2-yl]ethanol
• Synonyms: 2-(4-{6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}-1-methylpiperazin-2-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921757
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.07214622
• LogD (pH = 7.4): 2.7197175
• Log P: 3.2356324
• Molar Refractivity: 111.7642 cm^3
• Polarizability: 41.393265 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.14
• LOG S: -3.6
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6