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

• ChemBase ID: 479341
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(cc1)CCO)NC
• Canonical SMILES: OCCc1ccc(cc1)c1cc(NC)nc2c1cc[nH]2
• InChI: InChI=1S/C16H17N3O/c1-17-15-10-14(13-6-8-18-16(13)19-15)12-4-2-11(3-5-12)7-9-20/h2-6,8,10,20H,7,9H2,1H3,(H2,17,18,19)
• InChIKey: VOUOSTLOIBJBRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988645
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7168221
• LogD (pH = 7.4): 2.4304354
• Log P: 2.4575698
• Molar Refractivity: 82.1546 cm^3
• Polarizability: 32.180748 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.34
• LOG S: -3.15
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4