2-({[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase ID: 423397
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(c(nccc1)CN(Cc1c(c(c(cn1)C)OC)C)C)C(=O)O
• Canonical SMILES: COc1c(C)cnc(c1C)CN(Cc1ncccc1C(=O)O)C
• InChI: InChI=1S/C17H21N3O3/c1-11-8-19-14(12(2)16(11)23-4)9-20(3)10-15-13(17(21)22)6-5-7-18-15/h5-8H,9-10H2,1-4H3,(H,21,22)
• InChIKey: WGSMWRZSHPRCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• Synonyms: 2-{[[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2040613
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.09053725
• LogD (pH = 7.4): -0.6132001
• Log P: 0.06534083
• Molar Refractivity: 87.6569 cm^3
• Polarizability: 33.55257 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -3.18
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6