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

• ChemBase ID: 853382
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: c12n(nc(c1)CNc1nc(ncc1CC)C)CCN(C2)C1CCCCC1
• Canonical SMILES: CCc1cnc(nc1NCc1nn2c(c1)CN(CC2)C1CCCCC1)C
• InChI: InChI=1S/C20H30N6/c1-3-16-12-21-15(2)23-20(16)22-13-17-11-19-14-25(9-10-26(19)24-17)18-7-5-4-6-8-18/h11-12,18H,3-10,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: MMLCQWVOIMVEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.344193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31824598
• LogD (pH = 7.4): 2.708355
• Log P: 3.2160192
• Molar Refractivity: 117.9554 cm^3
• Polarizability: 39.84499 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.28
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5