N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 363825
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n1c(nc(cc1O)O)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Oc1cc(O)nc(n1)CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H23N3O4/c1-18(2,25)8-6-12-4-3-5-13(10-12)17(24)19-9-7-14-20-15(22)11-16(23)21-14/h3-5,10-11,25H,6-9H2,1-2H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: SJWVXIJUHMVPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[2-(4,6-dihydroxy-2-pyrimidinyl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.491139
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.6359768
• LogD (pH = 7.4): 2.6359432
• Log P: 2.6359775
• Molar Refractivity: 95.3378 cm^3
• Polarizability: 35.645977 Å^3
• Polar Surface Area: 115.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.31
• LOG S: -2.76
• Polar Surface Area: 115.57 Å^2
• Rotatable Bonds: 7