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

• ChemBase ID: 726014
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: c12n(ncc1CN1CCN(c3nc(nc(c3)O)N)CC1)c(cc(n2)C)C
• Canonical SMILES: Oc1nc(N)nc(c1)N1CCN(CC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C17H22N8O/c1-11-7-12(2)25-16(20-11)13(9-19-25)10-23-3-5-24(6-4-23)14-8-15(26)22-17(18)21-14/h7-9H,3-6,10H2,1-2H3,(H3,18,21,22,26)
• InChIKey: MJLUTQAUGLPVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.552542
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.31584525
• LogD (pH = 7.4): 1.4071275
• Log P: 1.4752401
• Molar Refractivity: 112.5247 cm^3
• Polarizability: 36.633934 Å^3
• Polar Surface Area: 108.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.04
• LOG S: -2.52
• Polar Surface Area: 108.7 Å^2
• Rotatable Bonds: 3