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

• ChemBase ID: 515906
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cnc(nc2)NCC)Cc2ccccc2)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C1CCS(=O)(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O3S/c1-2-19-18-20-10-15(11-21-18)17(23)22(12-14-6-4-3-5-7-14)16-8-9-26(24,25)13-16/h3-7,10-11,16H,2,8-9,12-13H2,1H3,(H,19,20,21)
• InChIKey: WFOTZZZIMFMJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314216
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.36057016
• LogD (pH = 7.4): 0.36065564
• Log P: 0.3606567
• Molar Refractivity: 101.6461 cm^3
• Polarizability: 38.477528 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.3
• LOG S: -2.98
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6