N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-6-methoxypyrimidin-4-amine

• ChemBase ID: 545873
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c12n(nc(c1)CNc1ncnc(c1)OC)CCN(C2)C1CCCCC1
• Canonical SMILES: COc1ncnc(c1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H26N6O/c1-25-18-10-17(20-13-21-18)19-11-14-9-16-12-23(7-8-24(16)22-14)15-5-3-2-4-6-15/h9-10,13,15H,2-8,11-12H2,1H3,(H,19,20,21)
• InChIKey: ZARFHFCITZCJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-6-methoxypyrimidin-4-amine
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-6-methoxypyrimidin-4-amine
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-6-methoxypyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.915668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.0013427783
• LogD (pH = 7.4): 1.7907621
• Log P: 2.276706
• Molar Refractivity: 110.4655 cm^3
• Polarizability: 37.001022 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -2.64
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5