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

• ChemBase ID: 433856
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: c1(c2c3c(nc(c2)NCCO)[nH]cc3)c(nc(nc1)OC)OC
• Canonical SMILES: OCCNc1cc(c2cnc(nc2OC)OC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H17N5O3/c1-22-14-11(8-18-15(20-14)23-2)10-7-12(16-5-6-21)19-13-9(10)3-4-17-13/h3-4,7-8,21H,5-6H2,1-2H3,(H2,16,17,19)
• InChIKey: VDLJGDWKGRUGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: 1.23
• LOG S: -2.55
• Polar Surface Area: 105.18 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 1.1282997
• LogD (pH = 7.4): 1.2782319
• Log P: 1.2805471
• Molar Refractivity: 86.7262 cm^3
• Polarizability: 33.6276 Å^3
• Polar Surface Area: 105.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.876475
• H Acceptors: 7
• H Donor: 3