2-({2-amino-6-[3-(2-methylpropoxy)phenyl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 742536
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c(nc(cc1NCCO)c1cc(OCC(C)C)ccc1)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1cccc(c1)OCC(C)C
• InChI: InChI=1S/C16H22N4O2/c1-11(2)10-22-13-5-3-4-12(8-13)14-9-15(18-6-7-21)20-16(17)19-14/h3-5,8-9,11,21H,6-7,10H2,1-2H3,(H3,17,18,19,20)
• InChIKey: FCYKGUHEDBCUPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-amino-6-[3-(2-methylpropoxy)phenyl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({2-amino-6-[3-(2-methylpropoxy)phenyl]pyrimidin-4-yl}amino)ethanol
• Synonyms: 2-{[2-amino-6-(3-isobutoxyphenyl)pyrimidin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.557234
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1115768
• LogD (pH = 7.4): 2.2855577
• Log P: 2.3964367
• Molar Refractivity: 89.1399 cm^3
• Polarizability: 34.10678 Å^3
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.96
• LOG S: -3.93
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 7