5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]furan-2-carboxylic acid

• ChemBase ID: 469023
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1(oc(cc1)C(=O)O)c1c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: OC(=O)c1ccc(o1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H17N3O3/c21-17(22)14-6-5-13(23-14)12-9-15(19-10-3-1-2-4-10)20-16-11(12)7-8-18-16/h5-10H,1-4H2,(H,21,22)(H2,18,19,20)
• InChIKey: PRWQGUOALQOLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]furan-2-carboxylic acid
• Synonyms: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-furoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8054132
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7646424
• LogD (pH = 7.4): -0.469665
• Log P: 1.3766109
• Molar Refractivity: 86.5215 cm^3
• Polarizability: 33.74518 Å^3
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.45
• LOG S: -4.42
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 4