2-({4-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol

• ChemBase ID: 726895
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(ccc1)CCN)NCCO
• Canonical SMILES: NCCc1cccc(c1)c1cc(NCCO)nc2c1cc[nH]2
• InChI: InChI=1S/C17H20N4O/c18-6-4-12-2-1-3-13(10-12)15-11-16(19-8-9-22)21-17-14(15)5-7-20-17/h1-3,5,7,10-11,22H,4,6,8-9,18H2,(H2,19,20,21)
• InChIKey: QBNVVAZLEYKUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({4-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol
• Synonyms: 2-({4-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.937703
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.015397
• LogD (pH = 7.4): -0.6538927
• Log P: 1.6605861
• Molar Refractivity: 90.1044 cm^3
• Polarizability: 35.546955 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.67
• LOG S: -1.78
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 6