N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 711934
• Molecular Formular: C16H13N3O5
• Molecular Mass: 327.29152
• Monoisotopic Mass: 327.08552053
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C16H13N3O5/c1-7-4-14(21)24-12-3-8(2)10(5-9(7)12)17-15(22)11-6-13(20)19-16(23)18-11/h3-6H,1-2H3,(H,17,22)(H2,18,19,20,23)
• InChIKey: SQHWYNBADFPBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-(4,7-dimethyl-2-oxochromen-6-yl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.283632
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8294965
• LogD (pH = 7.4): 0.8239913
• Log P: 0.8295672
• Molar Refractivity: 86.3657 cm^3
• Polarizability: 31.26504 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.26
• LOG S: -3.12
• Polar Surface Area: 125.03 Å^2
• Rotatable Bonds: 2