2-({[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)benzoic acid

• ChemBase ID: 626415
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1cn(cc1)CCCN(Cc1c(C(=O)O)cccc1)Cc1ccncc1
• Canonical SMILES: OC(=O)c1ccccc1CN(Cc1ccncc1)CCCn1ccnc1
• InChI: InChI=1S/C20H22N4O2/c25-20(26)19-5-2-1-4-18(19)15-24(14-17-6-8-21-9-7-17)12-3-11-23-13-10-22-16-23/h1-2,4-10,13,16H,3,11-12,14-15H2,(H,25,26)
• InChIKey: IPHUDXVZBIBZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)benzoic acid
• IUPAC Traditional name: 2-({[3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)benzoic acid
• Synonyms: 2-{[[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.061928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1608673
• LogD (pH = 7.4): -0.5061679
• Log P: -0.4945321
• Molar Refractivity: 101.1185 cm^3
• Polarizability: 38.401104 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -2.11
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 9