N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 737726
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1c(cc(nc1C)CNC(=O)c1cc(CCC(O)(C)C)ccc1)O
• Canonical SMILES: Oc1cc(CNC(=O)c2cccc(c2)CCC(O)(C)C)nc(n1)C
• InChI: InChI=1S/C18H23N3O3/c1-12-20-15(10-16(22)21-12)11-19-17(23)14-6-4-5-13(9-14)7-8-18(2,3)24/h4-6,9-10,24H,7-8,11H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: JUCYFONNEDJDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.958503
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2989933
• LogD (pH = 7.4): 2.2989888
• Log P: 2.2990005
• Molar Refractivity: 92.9355 cm^3
• Polarizability: 34.936775 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.25
• LOG S: -3.13
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 6