N4-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrimidine-2,4-diamine

• ChemBase ID: 642290
• Molecular Formular: C17H25N7
• Molecular Mass: 327.4273
• Monoisotopic Mass: 327.21714384
• SMILES: c12n(nc(c1)CNc1nc(ncc1)N)CCN(C2)C1CCCCC1
• Canonical SMILES: Nc1nccc(n1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C17H25N7/c18-17-19-7-6-16(21-17)20-11-13-10-15-12-23(8-9-24(15)22-13)14-4-2-1-3-5-14/h6-7,10,14H,1-5,8-9,11-12H2,(H3,18,19,20,21)
• InChIKey: WSFQDVDVUJBZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrimidine-2,4-diamine
• Synonyms: N~4~-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.820515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8389868
• LogD (pH = 7.4): 0.9281364
• Log P: 1.6897798
• Molar Refractivity: 108.3352 cm^3
• Polarizability: 35.617554 Å^3
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -2.09
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 4