4-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 613942
• Molecular Formular: C16H20N4O2S2
• Molecular Mass: 364.4856
• Monoisotopic Mass: 364.1027679
• SMILES: S1(=O)(=O)CCN(c2nc(nc(c2)N)SCc2c(C)cccc2)CC1
• Canonical SMILES: Nc1cc(nc(n1)SCc1ccccc1C)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H20N4O2S2/c1-12-4-2-3-5-13(12)11-23-16-18-14(17)10-15(19-16)20-6-8-24(21,22)9-7-20/h2-5,10H,6-9,11H2,1H3,(H2,17,18,19)
• InChIKey: CGVFVXOKQLGPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 6-(1,1-dioxidothiomorpholin-4-yl)-2-[(2-methylbenzyl)thio]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.89912987
• LogD (pH = 7.4): 2.2367449
• Log P: 2.6192448
• Molar Refractivity: 100.488 cm^3
• Polarizability: 37.91444 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.62
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 4