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

• ChemBase ID: 719008
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: n1c(N2CC(OCC2)CCO)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: OCCC1OCCN(C1)c1cc(N)nc(n1)SCc1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O2S/c1-13-2-4-14(5-3-13)12-25-18-20-16(19)10-17(21-18)22-7-9-24-15(11-22)6-8-23/h2-5,10,15,23H,6-9,11-12H2,1H3,(H2,19,20,21)
• InChIKey: LLZZPQGVHXVOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.887917
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5144286
• LogD (pH = 7.4): 2.8601544
• Log P: 3.1700125
• Molar Refractivity: 104.7886 cm^3
• Polarizability: 38.722706 Å^3
• Polar Surface Area: 84.5 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: 2.7
• LOG S: -4.13
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6