2-methyl-6-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyrimidin-4-ol

• ChemBase ID: 492804
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1nc(nc(c1)O)C)C
• Canonical SMILES: Oc1cc(CCNc2cc(C)nc3n2nc(c3C)C)nc(n1)C
• InChI: InChI=1S/C16H20N6O/c1-9-7-14(22-16(18-9)10(2)11(3)21-22)17-6-5-13-8-15(23)20-12(4)19-13/h7-8,17H,5-6H2,1-4H3,(H,19,20,23)
• InChIKey: XAFRRIVFEBIKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyrimidin-4-ol
• Synonyms: 2-methyl-6-{2-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.700769
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1813931
• LogD (pH = 7.4): 2.1817605
• Log P: 2.1817675
• Molar Refractivity: 99.8178 cm^3
• Polarizability: 32.60858 Å^3
• Polar Surface Area: 88.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.41
• Polar Surface Area: 88.23 Å^2
• Rotatable Bonds: 4