2-({2-amino-6-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 366069
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(c2c(n3nccc3)cc(cc2)OC)nc(nc(c1)NCCO)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccc(cc1n1cccn1)OC
• InChI: InChI=1S/C16H18N6O2/c1-24-11-3-4-12(14(9-11)22-7-2-5-19-22)13-10-15(18-6-8-23)21-16(17)20-13/h2-5,7,9-10,23H,6,8H2,1H3,(H3,17,18,20,21)
• InChIKey: JFIDBJBUYDKYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-amino-6-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({2-amino-6-[4-methoxy-2-(pyrazol-1-yl)phenyl]pyrimidin-4-yl}amino)ethanol
• Synonyms: 2-({2-amino-6-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]pyrimidin-4-yl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.555302
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.016642999
• LogD (pH = 7.4): 1.1445589
• Log P: 1.2379521
• Molar Refractivity: 93.7574 cm^3
• Polarizability: 35.6593 Å^3
• Polar Surface Area: 111.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.4
• LOG S: -2.78
• Polar Surface Area: 111.11 Å^2
• Rotatable Bonds: 6