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

• ChemBase ID: 649263
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(C(=O)N2CCCCC2)c(c2c3c(nc(c2)NCCO)[nH]cc3)nccc1
• Canonical SMILES: OCCNc1cc(c2ncccc2C(=O)N2CCCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H23N5O2/c26-12-9-21-17-13-16(14-6-8-23-19(14)24-17)18-15(5-4-7-22-18)20(27)25-10-2-1-3-11-25/h4-8,13,26H,1-3,9-12H2,(H2,21,23,24)
• InChIKey: XXLSOLYSHUACFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758467
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4893081
• LogD (pH = 7.4): 1.5616828
• Log P: 1.5626929
• Molar Refractivity: 105.3609 cm^3
• Polarizability: 40.78664 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.33
• LOG S: -3.46
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 5