2-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 664881
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(Cc2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H20N4O2/c1-12-5-2-7-14-17(12)22-18(21-14)16-8-4-10-23(16)11-15-13(19(24)25)6-3-9-20-15/h2-3,5-7,9,16H,4,8,10-11H2,1H3,(H,21,22)(H,24,25)
• InChIKey: PBJXEKLVKWIZSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9310927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.28923497
• LogD (pH = 7.4): -0.4558805
• Log P: 0.3123133
• Molar Refractivity: 94.3554 cm^3
• Polarizability: 37.430565 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.65
• LOG S: -3.91
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4