2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

• ChemBase ID: 6191
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: O=C(N(C)C)c1c(N)ccc(c1)c1cnc2c(c(c[nH]2)c2n(CC)ncc2)c1
• Canonical SMILES: CCn1nccc1c1c[nH]c2c1cc(cn2)c1ccc(c(c1)C(=O)N(C)C)N
• InChI: InChI=1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)
• InChIKey: INAGORZAOFUKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• IUPAC Traditional name: 2-amino-5-[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• Synonyms: 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

Database IDs

• PubChem SID: 99445054; 160969616
• PubChem CID: 46937162

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7119465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3319893
• LogD (pH = 7.4): 2.3398821
• Log P: 2.3399837
• Molar Refractivity: 122.3143 cm^3
• Polarizability: 43.976555 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.86
• LOG S: -3.99
• Solubility (Water): 3.81e-02 g/l

DETAILS

DrugBank - DB08583

Drug information: experimental