2-[({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 863963
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(N(Cc2ccccc2)C)c(CNc2c(C(=O)O)cccn2)cccn1
• Canonical SMILES: CN(c1ncccc1CNc1ncccc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-24(14-15-7-3-2-4-8-15)19-16(9-5-12-22-19)13-23-18-17(20(25)26)10-6-11-21-18/h2-12H,13-14H2,1H3,(H,21,23)(H,25,26)
• InChIKey: QWMJNJLIKYURER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)amino]nicotinic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 103.475 cm^3
• Polarizability: 37.8433 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 2.4890862
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7870164
• LogD (pH = 7.4): 1.7278023
• Log P: 2.0599012

供应商提供(Chembridge)

• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 4.31
• LOG S: -5.42