4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 439276
• Molecular Formular: C12H20N4O2S2
• Molecular Mass: 316.4428
• Monoisotopic Mass: 316.1027679
• SMILES: S1(=O)(=O)CCN(c2nc(nc(c2)N)SCCCC)CC1
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H20N4O2S2/c1-2-3-6-19-12-14-10(13)9-11(15-12)16-4-7-20(17,18)8-5-16/h9H,2-8H2,1H3,(H2,13,14,15)
• InChIKey: RJDHYIUJZGUUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 2-(butylthio)-6-(1,1-dioxidothiomorpholin-4-yl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.040514432
• LogD (pH = 7.4): 1.2871728
• Log P: 1.7052494
• Molar Refractivity: 84.7078 cm^3
• Polarizability: 32.111816 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -2.73
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 5