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

• ChemBase ID: 766015
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: c12n(nc(c1)CNc1nc(nc(c1C)C)C)CCN(C2)C1CCCCC1
• Canonical SMILES: Cc1nc(NCc2cc3n(n2)CCN(C3)C2CCCCC2)c(c(n1)C)C
• InChI: InChI=1S/C20H30N6/c1-14-15(2)22-16(3)23-20(14)21-12-17-11-19-13-25(9-10-26(19)24-17)18-7-5-4-6-8-18/h11,18H,4-10,12-13H2,1-3H3,(H,21,22,23)
• InChIKey: YTFFKTZYPYZAEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.665918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52418
• LogD (pH = 7.4): 2.4054992
• Log P: 2.996508
• Molar Refractivity: 117.9459 cm^3
• Polarizability: 39.76734 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -3.22
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4