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

• ChemBase ID: 688209
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(C(C)C)ccc1)NCCO
• Canonical SMILES: OCCNc1cc(c2cccc(n2)C(C)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H20N4O/c1-11(2)14-4-3-5-15(20-14)13-10-16(18-8-9-22)21-17-12(13)6-7-19-17/h3-7,10-11,22H,8-9H2,1-2H3,(H2,18,19,21)
• InChIKey: PBXIDFWCXNRFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.769697
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5967605
• LogD (pH = 7.4): 2.7861638
• Log P: 2.7892265
• Molar Refractivity: 88.14 cm^3
• Polarizability: 34.950573 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.42
• LOG S: -3.43
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5