6-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)pyridine-2-carboxylic acid

• ChemBase ID: 633075
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: n1(c(ncc1)C)CCN(Cc1nc(C(=O)O)ccc1)C
• Canonical SMILES: CN(Cc1cccc(n1)C(=O)O)CCn1ccnc1C
• InChI: InChI=1S/C14H18N4O2/c1-11-15-6-7-18(11)9-8-17(2)10-12-4-3-5-13(16-12)14(19)20/h3-7H,8-10H2,1-2H3,(H,19,20)
• InChIKey: LJGKTUXRHJXEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)pyridine-2-carboxylic acid
• Synonyms: 6-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)pyridine-2-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -0.96
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: -0.28

JChem

• Molar Refractivity: 75.187 cm^3
• Polarizability: 28.75826 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.3906174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.137947
• LogD (pH = 7.4): -1.0107255
• Log P: -1.0559113