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

• ChemBase ID: 644788
• Molecular Formular: C18H19N5
• Molecular Mass: 305.37696
• Monoisotopic Mass: 305.16404563
• SMILES: c1(nc2c(n1CC)cccc2)CCNc1nc2[nH]ccc2cc1
• Canonical SMILES: CCn1c(CCNc2ccc3c(n2)[nH]cc3)nc2c1cccc2
• InChI: InChI=1S/C18H19N5/c1-2-23-15-6-4-3-5-14(15)21-17(23)10-12-19-16-8-7-13-9-11-20-18(13)22-16/h3-9,11H,2,10,12H2,1H3,(H2,19,20,22)
• InChIKey: MZZFESCJINRYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.006544
• LogD (pH = 7.4): 3.1551313
• Log P: 3.1904275
• Molar Refractivity: 92.6423 cm^3
• Polarizability: 36.278854 Å^3
• Polar Surface Area: 58.53 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: 3.64
• LOG S: -5.65
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5