2-(2-{[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethoxy)ethan-1-ol

• ChemBase ID: 319819
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCOCCO
• Canonical SMILES: OCCOCCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C14H21N5O2/c1-10-13(11(2)19(3)18-10)12-4-5-15-14(17-12)16-6-8-21-9-7-20/h4-5,20H,6-9H2,1-3H3,(H,15,16,17)
• InChIKey: MIKGJZBHAMAEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-{[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]amino}ethoxy)ethanol
• Synonyms: 2-(2-{[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.519189
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.25266424
• LogD (pH = 7.4): 0.25604606
• Log P: 0.25608933
• Molar Refractivity: 93.6067 cm^3
• Polarizability: 31.408842 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -2.77
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 11