3-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 705797
• Molecular Formular: C14H20N4O2S2
• Molecular Mass: 340.4642
• Monoisotopic Mass: 340.1027679
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(c2nc(ncc2)SC)CC1
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H20N4O2S2/c1-21-14-15-6-2-13(17-14)18-7-3-11(4-8-18)16-12-5-9-22(19,20)10-12/h2,5-6,9,11-12,16H,3-4,7-8,10H2,1H3
• InChIKey: RKJJFPWRNWOVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861946
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8606787
• LogD (pH = 7.4): 0.17007929
• Log P: 0.79924655
• Molar Refractivity: 90.7868 cm^3
• Polarizability: 35.193455 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -1.02
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4