N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 734350
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1sc(nc1C)CC)C
• Canonical SMILES: CCc1sc(c(n1)C)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C14H18N4O3S/c1-5-11-16-8(2)10(22-11)7-15-13(20)9-6-12(19)18(4)14(21)17(9)3/h6H,5,7H2,1-4H3,(H,15,20)
• InChIKey: WNFBIRAPAZKDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.643182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10584197
• LogD (pH = 7.4): 0.1070813
• Log P: 0.10709715
• Molar Refractivity: 83.0511 cm^3
• Polarizability: 30.976793 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.44
• Polar Surface Area: 85.99 Å^2
• Rotatable Bonds: 4