2-{[2-(1H-imidazol-1-yl)ethyl](methyl)amino}-2-(6-methoxypyridin-3-yl)acetic acid

• ChemBase ID: 510893
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: n1cn(cc1)CCN(C(C(=O)O)c1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)C(N(CCn1cncc1)C)C(=O)O
• InChI: InChI=1S/C14H18N4O3/c1-17(7-8-18-6-5-15-10-18)13(14(19)20)11-3-4-12(21-2)16-9-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,20)
• InChIKey: DQTFLZGGINCRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1H-imidazol-1-yl)ethyl](methyl)amino}-2-(6-methoxypyridin-3-yl)acetic acid
• IUPAC Traditional name: {[2-(imidazol-1-yl)ethyl](methyl)amino}(6-methoxypyridin-3-yl)acetic acid
• Synonyms: [[2-(1H-imidazol-1-yl)ethyl](methyl)amino](6-methoxypyridin-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.26764852
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4374359
• LogD (pH = 7.4): -1.7511398
• Log P: -1.7613877
• Molar Refractivity: 76.9909 cm^3
• Polarizability: 29.559128 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -4.43
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7