N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 453741
• Molecular Formular: C17H19ClN4
• Molecular Mass: 314.81256
• Monoisotopic Mass: 314.12982431
• SMILES: n1c2[nH]ccc2ccc1NCC(c1c(Cl)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1Cl)CNc1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C17H19ClN4/c1-22(2)15(13-5-3-4-6-14(13)18)11-20-16-8-7-12-9-10-19-17(12)21-16/h3-10,15H,11H2,1-2H3,(H2,19,20,21)
• InChIKey: PVEBNHXJCSAMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 1-(2-chlorophenyl)-N~1~,N~1~-dimethyl-N~2~-1H-pyrrolo[2,3-b]pyridin-6-ylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5271701
• LogD (pH = 7.4): 3.3214045
• Log P: 3.6959624
• Molar Refractivity: 92.5542 cm^3
• Polarizability: 35.467384 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.68
• LOG S: -3.63
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5