3-({[4-(ethylamino)pyrimidin-2-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 679843
• Molecular Formular: C11H18N4O2S
• Molecular Mass: 270.35122
• Monoisotopic Mass: 270.11504684
• SMILES: S1(=O)(=O)CC(CNc2nc(ccn2)NCC)CC1
• Canonical SMILES: CCNc1ccnc(n1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H18N4O2S/c1-2-12-10-3-5-13-11(15-10)14-7-9-4-6-18(16,17)8-9/h3,5,9H,2,4,6-8H2,1H3,(H2,12,13,14,15)
• InChIKey: YGLKUFCDGWLWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(ethylamino)pyrimidin-2-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[4-(ethylamino)pyrimidin-2-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• Synonyms: N~2~-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N~4~-ethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.900429
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.769302
• LogD (pH = 7.4): -0.69421244
• Log P: -0.4770246
• Molar Refractivity: 74.0662 cm^3
• Polarizability: 27.204336 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.15
• LOG S: -1.3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5