3-amino-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 723262
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(n2c(nc1c1ccc(cc1)OC)cccc2)CN1CC(C(=O)O)(CC1)N
• Canonical SMILES: COc1ccc(cc1)c1nc2n(c1CN1CCC(C1)(N)C(=O)O)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-27-15-7-5-14(6-8-15)18-16(24-10-3-2-4-17(24)22-18)12-23-11-9-20(21,13-23)19(25)26/h2-8,10H,9,11-13,21H2,1H3,(H,25,26)
• InChIKey: QVMWXXHUGLRZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1967301
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4488369
• LogD (pH = 7.4): -1.0995265
• Log P: -1.105922
• Molar Refractivity: 102.2248 cm^3
• Polarizability: 40.63143 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.73
• LOG S: -5.42
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 5