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

• ChemBase ID: 683181
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(c2cc(C(=O)N)ccc2OC)c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: COc1ccc(cc1c1cc(NC2CCCC2)nc2c1cc[nH]2)C(=O)N
• InChI: InChI=1S/C20H22N4O2/c1-26-17-7-6-12(19(21)25)10-16(17)15-11-18(23-13-4-2-3-5-13)24-20-14(15)8-9-22-20/h6-11,13H,2-5H2,1H3,(H2,21,25)(H2,22,23,24)
• InChIKey: GSAVBRCBUFQBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5852995
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6377606
• LogD (pH = 7.4): 2.977094
• Log P: 2.9839294
• Molar Refractivity: 102.5385 cm^3
• Polarizability: 39.89937 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.04
• LOG S: -4.35
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 5