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

• ChemBase ID: 336892
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)cn(nc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H22N6O/c1-19-17(25)11-24-10-12(9-21-24)15-8-16(22-13-4-2-3-5-13)23-18-14(15)6-7-20-18/h6-10,13H,2-5,11H2,1H3,(H,19,25)(H2,20,22,23)
• InChIKey: OJVATHXXYQKOHV-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}-N-methylacetamide
• IUPAC Traditional name: 2-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl}-N-methylacetamide
• Synonyms: 2-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-1-yl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871277
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3551497
• LogD (pH = 7.4): 1.6090174
• Log P: 1.6135372
• Molar Refractivity: 108.7038 cm^3
• Polarizability: 38.08486 Å^3
• Polar Surface Area: 87.63 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: 1.72
• LOG S: -3.14
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 5