2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid

• ChemBase ID: 425004
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(c2c(nc(c1)NC1CCCC1)[nH]cc2)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H19N3O2/c23-19(24)15-8-4-3-7-13(15)16-11-17(21-12-5-1-2-6-12)22-18-14(16)9-10-20-18/h3-4,7-12H,1-2,5-6H2,(H,23,24)(H2,20,21,22)
• InChIKey: TWQPNDIYLXEYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
• IUPAC Traditional name: 2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
• Synonyms: 2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1776013
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1299586
• LogD (pH = 7.4): 0.9991072
• Log P: 2.1997633
• Molar Refractivity: 94.2531 cm^3
• Polarizability: 36.88307 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.72
• LOG S: -4.72
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4