2-oxo-3-[2-(pyridin-2-yl)ethyl]-1-[2-(1H-pyrrol-1-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase ID: 563993
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCn1cccc1)CCc1ncccc1
• Canonical SMILES: OC(=O)c1cnc2c(c1)n(CCn1cccc1)c(=O)n2CCc1ccccn1
• InChI: InChI=1S/C20H19N5O3/c26-19(27)15-13-17-18(22-14-15)25(10-6-16-5-1-2-7-21-16)20(28)24(17)12-11-23-8-3-4-9-23/h1-5,7-9,13-14H,6,10-12H2,(H,26,27)
• InChIKey: HEJDFKDEYIVUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-[2-(pyridin-2-yl)ethyl]-1-[2-(1H-pyrrol-1-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 2-oxo-3-[2-(pyridin-2-yl)ethyl]-1-[2-(pyrrol-1-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• Synonyms: 2-oxo-3-(2-pyridin-2-ylethyl)-1-[2-(1H-pyrrol-1-yl)ethyl]-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6584346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4312019
• LogD (pH = 7.4): -1.0737495
• Log P: 1.1843911
• Molar Refractivity: 102.0168 cm^3
• Polarizability: 38.586697 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -2.51
• Polar Surface Area: 94.94 Å^2
• Rotatable Bonds: 7