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

• ChemBase ID: 410573
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCCO
• Canonical SMILES: OCCNc1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-12-16(15-8-9-18-17(20-15)19-10-11-23)13(2)22(21-12)14-6-4-3-5-7-14/h3-9,23H,10-11H2,1-2H3,(H,18,19,20)
• InChIKey: PHQVEUDSWBACJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.605357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9583722
• LogD (pH = 7.4): 1.9609898
• Log P: 1.9610233
• Molar Refractivity: 92.0215 cm^3
• Polarizability: 35.556213 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: 2.03
• LOG S: -3.19
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5