N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 425436
• Molecular Formular: C12H18N4O3S
• Molecular Mass: 298.36132
• Monoisotopic Mass: 298.10996146
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H18N4O3S/c1-2-13-12-15-6-10(7-16-12)11(17)14-5-9-3-4-20(18,19)8-9/h6-7,9H,2-5,8H2,1H3,(H,14,17)(H,13,15,16)
• InChIKey: FTFRMNBKGGSBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715532
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4700339
• LogD (pH = 7.4): -1.4699452
• Log P: -1.4699439
• Molar Refractivity: 77.534 cm^3
• Polarizability: 28.958574 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.58
• LOG S: -1.34
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 5