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

• ChemBase ID: 381483
• Molecular Formular: C12H14N4O3S
• Molecular Mass: 294.32956
• Monoisotopic Mass: 294.07866133
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1sc(nc1C)CC
• Canonical SMILES: CCc1sc(c(n1)C)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H14N4O3S/c1-3-10-14-6(2)8(20-10)5-13-11(18)7-4-9(17)16-12(19)15-7/h4H,3,5H2,1-2H3,(H,13,18)(H2,15,16,17,19)
• InChIKey: GYGPWRWXQFUAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818092
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3417166
• LogD (pH = 7.4): -0.3563573
• Log P: -0.340255
• Molar Refractivity: 73.2577 cm^3
• Polarizability: 27.333513 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.06
• LOG S: -2.6
• Polar Surface Area: 107.71 Å^2
• Rotatable Bonds: 4