2-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-1-yl}propanamide

• ChemBase ID: 571153
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(ncc(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)c1)C(C(=O)N)C
• Canonical SMILES: NC(=O)C(n1ncc(c1)c1cc(NC2CCCC2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C18H22N6O/c1-11(17(19)25)24-10-12(9-21-24)15-8-16(22-13-4-2-3-5-13)23-18-14(15)6-7-20-18/h6-11,13H,2-5H2,1H3,(H2,19,25)(H2,20,22,23)
• InChIKey: AJRKWLJRFMDBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7007531
• LogD (pH = 7.4): 1.9541177
• Log P: 1.9586253
• Molar Refractivity: 108.301 cm^3
• Polarizability: 38.08473 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.946797

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.88
• LOG S: -3.27
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5