2-{[4-(5-ethyl-2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol

• ChemBase ID: 520061
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(c2nc(ncc2CC)C)c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2nc(C)ncc2CC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H19N5O/c1-3-11-9-19-10(2)20-15(11)13-8-14(17-6-7-22)21-16-12(13)4-5-18-16/h4-5,8-9,22H,3,6-7H2,1-2H3,(H2,17,18,21)
• InChIKey: UAMPWZNFLAPTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(5-ethyl-2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[4-(5-ethyl-2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol
• Synonyms: 2-{[4-(5-ethyl-2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.76465
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1089714
• LogD (pH = 7.4): 2.2471223
• Log P: 2.249211
• Molar Refractivity: 87.4349 cm^3
• Polarizability: 33.958492 Å^3
• Polar Surface Area: 86.72 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: 1.3
• LOG S: -2.48
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 5