N-[2-(dimethylamino)ethyl]-4-{furo[3,2-c]pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 830244
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(c2c3c(occ3)ccn2)c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1cc(c2c(n1)[nH]cc2)c1nccc2c1cco2)C
• InChI: InChI=1S/C18H19N5O/c1-23(2)9-8-19-16-11-14(12-3-6-21-18(12)22-16)17-13-5-10-24-15(13)4-7-20-17/h3-7,10-11H,8-9H2,1-2H3,(H2,19,21,22)
• InChIKey: SBVANPOJCFGIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 94.915 cm^3
• Polarizability: 38.51998 Å^3
• Polar Surface Area: 69.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.83183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8160166
• LogD (pH = 7.4): 0.87366086
• Log P: 2.2822044

供应商提供(Chembridge)

• Polar Surface Area: 69.98 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -3.49