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

• ChemBase ID: 781880
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(ncn1)NC(C)C)NCCO
• Canonical SMILES: OCCNc1cc(c2ncnc(c2)NC(C)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H20N6O/c1-10(2)21-15-8-13(19-9-20-15)12-7-14(17-5-6-23)22-16-11(12)3-4-18-16/h3-4,7-10,23H,5-6H2,1-2H3,(H2,17,18,22)(H,19,20,21)
• InChIKey: RYBMJXUNWQSFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.766483
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.3916148
• LogD (pH = 7.4): 1.5467271
• Log P: 1.5491151
• Molar Refractivity: 92.843 cm^3
• Polarizability: 35.24192 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.78
• LOG S: -3.0
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 6