4-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxyethyl]phenol

• ChemBase ID: 456095
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: n12c(nc(cc1NCC(c1ccc(cc1)O)O)C)cc(n2)C
• Canonical SMILES: Oc1ccc(cc1)C(CNc1cc(C)nc2n1nc(c2)C)O
• InChI: InChI=1S/C16H18N4O2/c1-10-7-15(20-16(18-10)8-11(2)19-20)17-9-14(22)12-3-5-13(21)6-4-12/h3-8,14,17,21-22H,9H2,1-2H3
• InChIKey: UBDPZJZDJGKJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxyethyl]phenol
• IUPAC Traditional name: 4-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxyethyl]phenol
• Synonyms: 4-{2-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-hydroxyethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471605
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2679229
• LogD (pH = 7.4): 1.2647042
• Log P: 1.2683549
• Molar Refractivity: 94.9597 cm^3
• Polarizability: 31.549868 Å^3
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.82
• LOG S: -2.35
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 4