2-hydroxy-5-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid

• ChemBase ID: 750329
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(C(=O)O)c(ccc(c1)CN(C(Cc1ncccc1)C)C)O
• Canonical SMILES: CN(C(Cc1ccccn1)C)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C17H20N2O3/c1-12(9-14-5-3-4-8-18-14)19(2)11-13-6-7-16(20)15(10-13)17(21)22/h3-8,10,12,20H,9,11H2,1-2H3,(H,21,22)
• InChIKey: HFMSBVMWEGWODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid
• Synonyms: 2-hydroxy-5-{[methyl(1-methyl-2-pyridin-2-ylethyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.337047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4226308
• LogD (pH = 7.4): 0.4238087
• Log P: 0.42731643
• Molar Refractivity: 84.8895 cm^3
• Polarizability: 32.606224 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.78
• LOG S: -1.89
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6