2-({methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)pyridine-3-carboxylic acid

• ChemBase ID: 522424
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C17H18N4O2/c1-20(10-14-12(17(22)23)6-5-9-18-14)11-16-19-13-7-3-4-8-15(13)21(16)2/h3-9H,10-11H2,1-2H3,(H,22,23)
• InChIKey: MQDCXEIFEPUJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}methyl)pyridine-3-carboxylic acid
• Synonyms: 2-({methyl[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}methyl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4699214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42639613
• LogD (pH = 7.4): -1.4779258
• Log P: -0.34848067
• Molar Refractivity: 86.9246 cm^3
• Polarizability: 34.472717 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -2.78
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5