2-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase ID: 344784
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(nc(cc(n1)C)NCCn1nc(cc1C)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCn2nc(cc2C)C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H21N5O/c1-12-11-17(19-8-9-23-14(3)10-13(2)22-23)21-18(20-12)15-6-4-5-7-16(15)24/h4-7,10-11,24H,8-9H2,1-3H3,(H,19,20,21)
• InChIKey: WEKGUEBFHKYURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC Traditional name: 2-(4-{[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol
• Synonyms: 2-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.357692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.63138
• LogD (pH = 7.4): 2.6263762
• Log P: 2.8095007
• Molar Refractivity: 117.9467 cm^3
• Polarizability: 35.848167 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.29
• LOG S: -2.56
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5