4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzoic acid

• ChemBase ID: 766336
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1c([nH]cc1C)CN(Cc1ccc(C(=O)O)cc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H17N3O2/c1-10-7-15-13(16-10)9-17(2)8-11-3-5-12(6-4-11)14(18)19/h3-7H,8-9H2,1-2H3,(H,15,16)(H,18,19)
• InChIKey: UATPBCJELOHZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzoic acid
• Synonyms: 4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.902738
• LogD (pH = 7.4): -1.4195701
• Log P: -0.8959066
• Molar Refractivity: 73.3428 cm^3
• Polarizability: 27.87246 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.3391562
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.84
• LOG S: -2.66
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4