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

• ChemBase ID: 372688
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1c(nc(c2c3c(nc(c2)NCCO)[nH]cc3)cc1OC(C)C)N
• Canonical SMILES: OCCNc1cc(c2cc(OC(C)C)nc(n2)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H20N6O2/c1-9(2)24-14-8-12(20-16(17)22-14)11-7-13(18-5-6-23)21-15-10(11)3-4-19-15/h3-4,7-9,23H,5-6H2,1-2H3,(H2,17,20,22)(H2,18,19,21)
• InChIKey: OJVJTFVIIUNWPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.742187
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.6450071
• LogD (pH = 7.4): 1.7667259
• Log P: 1.7685257
• Molar Refractivity: 93.7588 cm^3
• Polarizability: 35.919746 Å^3
• Polar Surface Area: 121.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.69
• LOG S: -3.04
• Polar Surface Area: 121.97 Å^2
• Rotatable Bonds: 6