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

• ChemBase ID: 732344
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nc(cs1)c1ccccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2scc(n2)c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C17H16N4O3S/c1-20-13(8-15(22)21(2)17(20)24)16(23)18-9-14-19-12(10-25-14)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,18,23)
• InChIKey: QFLCXMWEPBHOCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.557181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1259106
• LogD (pH = 7.4): 1.1259286
• Log P: 1.1259291
• Molar Refractivity: 93.6991 cm^3
• Polarizability: 36.46128 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: 2.16
• LOG S: -3.64
• Polar Surface Area: 85.99 Å^2
• Rotatable Bonds: 4