2-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)pyridine-3-carboxylic acid

• ChemBase ID: 864424
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(c(CN(C(c2cnccc2)CC)C)nccc1)C(=O)O
• Canonical SMILES: CCC(c1cccnc1)N(Cc1ncccc1C(=O)O)C
• InChI: InChI=1S/C16H19N3O2/c1-3-15(12-6-4-8-17-10-12)19(2)11-14-13(16(20)21)7-5-9-18-14/h4-10,15H,3,11H2,1-2H3,(H,20,21)
• InChIKey: GEPTWSNBNIQGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)pyridine-3-carboxylic acid
• Synonyms: 2-{[methyl(1-pyridin-3-ylpropyl)amino]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4146607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8050527
• LogD (pH = 7.4): -1.061469
• Log P: -0.80788827
• Molar Refractivity: 80.5763 cm^3
• Polarizability: 31.177223 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -1.21
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6