1-{2-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 772470
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(c2nc3c([nH]2)cccc3)C1
• Canonical SMILES: O=C(N1CC(C1)c1nc2c([nH]1)cccc2)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H17N5O3/c1-10-6-22(17(25)20-16(10)24)9-14(23)21-7-11(8-21)15-18-12-4-2-3-5-13(12)19-15/h2-6,11H,7-9H2,1H3,(H,18,19)(H,20,24,25)
• InChIKey: VIJPJVDLLUIQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{2-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.992756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20456749
• LogD (pH = 7.4): -0.020087086
• Log P: -0.01596894
• Molar Refractivity: 88.5607 cm^3
• Polarizability: 35.005123 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -3.15
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 3