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

• ChemBase ID: 654211
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1cc(ncn1)O)C
• Canonical SMILES: Oc1ncnc(c1)CNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C14H16N6O/c1-8-4-12(15-6-11-5-13(21)17-7-16-11)20-14(18-8)9(2)10(3)19-20/h4-5,7,15H,6H2,1-3H3,(H,16,17,21)
• InChIKey: BTZFSXBWGKDMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.683352
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1642034
• LogD (pH = 7.4): 1.1645039
• Log P: 1.1645304
• Molar Refractivity: 90.494 cm^3
• Polarizability: 29.085983 Å^3
• Polar Surface Area: 88.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.24
• LOG S: -2.79
• Polar Surface Area: 88.23 Å^2
• Rotatable Bonds: 3