2-({2-amino-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 660361
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: n1(C2CN(c3nc(nc(c3)NCCO)N)C2)nc(cc1C)C
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C14H21N7O/c1-9-5-10(2)21(19-9)11-7-20(8-11)13-6-12(16-3-4-22)17-14(15)18-13/h5-6,11,22H,3-4,7-8H2,1-2H3,(H3,15,16,17,18)
• InChIKey: LWBYTZSWSSWWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-amino-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({2-amino-6-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]pyrimidin-4-yl}amino)ethanol
• Synonyms: 2-({2-amino-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidin-4-yl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.571025
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.93955785
• LogD (pH = 7.4): 0.29319626
• Log P: 0.4279851
• Molar Refractivity: 99.3452 cm^3
• Polarizability: 30.941866 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.18
• LOG S: -2.87
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5