2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase ID: 674761
• Molecular Formular: C14H12FN5O3
• Molecular Mass: 317.2751832
• Monoisotopic Mass: 317.09241749
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C14H12FN5O3/c15-8-1-2-9-10(4-8)19-11(18-9)6-16-12(21)3-7-5-17-14(23)20-13(7)22/h1-2,4-5H,3,6H2,(H,16,21)(H,18,19)(H2,17,20,22,23)
• InChIKey: WIYSBGNHQJDGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• Synonyms: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.667357
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.82034886
• LogD (pH = 7.4): -0.6962894
• Log P: -0.6920805
• Molar Refractivity: 76.3782 cm^3
• Polarizability: 29.957321 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.24
• LOG S: -3.03
• Polar Surface Area: 123.5 Å^2
• Rotatable Bonds: 4