3-({[2-(benzylamino)pyrimidin-5-yl]methyl}(ethyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 669085
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: S1(=O)(=O)CC(N(Cc2cnc(nc2)NCc2ccccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-2-22(17-8-9-25(23,24)14-17)13-16-11-20-18(21-12-16)19-10-15-6-4-3-5-7-15/h3-7,11-12,17H,2,8-10,13-14H2,1H3,(H,19,20,21)
• InChIKey: RPKYAKWBILZCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(benzylamino)pyrimidin-5-yl]methyl}(ethyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[2-(benzylamino)pyrimidin-5-yl]methyl}(ethyl)amino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-benzyl-5-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624547
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.19445446
• LogD (pH = 7.4): 0.97519165
• Log P: 1.0040611
• Molar Refractivity: 101.317 cm^3
• Polarizability: 38.972084 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -1.88
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7