4-[4-(pyridin-4-yl)pyrimidin-2-yl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 617368
• Molecular Formular: C13H14N4O2S
• Molecular Mass: 290.34086
• Monoisotopic Mass: 290.08374671
• SMILES: S1(=O)(=O)CCN(c2nc(c3ccncc3)ccn2)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)c1nccc(n1)c1ccncc1
• InChI: InChI=1S/C13H14N4O2S/c18-20(19)9-7-17(8-10-20)13-15-6-3-12(16-13)11-1-4-14-5-2-11/h1-6H,7-10H2
• InChIKey: ICVCNPGAAAZJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyridin-4-yl)pyrimidin-2-yl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[4-(pyridin-4-yl)pyrimidin-2-yl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[4-(4-pyridinyl)-2-pyrimidinyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.29309693
• LogD (pH = 7.4): 0.31207833
• Log P: 0.3123254
• Molar Refractivity: 75.306 cm^3
• Polarizability: 30.543741 Å^3
• Polar Surface Area: 76.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.21
• LOG S: -1.31
• Polar Surface Area: 76.05 Å^2
• Rotatable Bonds: 2