4-(4-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 523165
• Molecular Formular: C17H18ClFN4
• Molecular Mass: 332.8030232
• Monoisotopic Mass: 332.1204025
• SMILES: c1(c2c(nc(c1)NCCN(C)C)[nH]cc2)c1c(cc(cc1)Cl)F
• Canonical SMILES: CN(CCNc1cc(c2ccc(cc2F)Cl)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C17H18ClFN4/c1-23(2)8-7-20-16-10-14(13-5-6-21-17(13)22-16)12-4-3-11(18)9-15(12)19/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,22)
• InChIKey: FYBMKOKBDNLGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-(4-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N'-[4-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,N-dimethylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.57847786
• LogD (pH = 7.4): 2.287021
• Log P: 3.7016497
• Molar Refractivity: 93.624 cm^3
• Polarizability: 36.469444 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: -3.76
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5