3-{[4-methyl-6-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyrimidin-2-yl]amino}phenol

• ChemBase ID: 532230
• Molecular Formular: C18H17N7O
• Molecular Mass: 347.37388
• Monoisotopic Mass: 347.1494582
• SMILES: c12n(ncc1CNc1nc(nc(c1)C)Nc1cc(O)ccc1)cccn2
• Canonical SMILES: Oc1cccc(c1)Nc1nc(NCc2cnn3c2nccc3)cc(n1)C
• InChI: InChI=1S/C18H17N7O/c1-12-8-16(20-10-13-11-21-25-7-3-6-19-17(13)25)24-18(22-12)23-14-4-2-5-15(26)9-14/h2-9,11,26H,10H2,1H3,(H2,20,22,23,24)
• InChIKey: GZFMRGBNHCBMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-methyl-6-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyrimidin-2-yl]amino}phenol
• IUPAC Traditional name: 3-{[4-methyl-6-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyrimidin-2-yl]amino}phenol
• Synonyms: 3-({4-methyl-6-[(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amino]pyrimidin-2-yl}amino)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630843
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3186117
• LogD (pH = 7.4): 2.3880599
• Log P: 2.4676876
• Molar Refractivity: 110.5624 cm^3
• Polarizability: 36.274387 Å^3
• Polar Surface Area: 100.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.03
• LOG S: -3.09
• Polar Surface Area: 100.26 Å^2
• Rotatable Bonds: 5