4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxybenzamide

• ChemBase ID: 858561
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: c1(c(cc(cc1)Cl)O)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H16ClN3O2/c1-9-7-10(2)19-14(18-9)5-6-17-15(21)12-4-3-11(16)8-13(12)20/h3-4,7-8,20H,5-6H2,1-2H3,(H,17,21)
• InChIKey: WLHRPJIIRHPXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxybenzamide
• IUPAC Traditional name: 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxybenzamide
• Synonyms: 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.452518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7736225
• LogD (pH = 7.4): 2.5053797
• Log P: 2.7791793
• Molar Refractivity: 81.4888 cm^3
• Polarizability: 30.6924 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.25
• LOG S: -3.62
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4