N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 417799
• Molecular Formular: C19H24N6S
• Molecular Mass: 368.49906
• Monoisotopic Mass: 368.1783158
• SMILES: c12n(nc(c1)CNc1c3c(ncn1)scc3)CCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCn2c(C1)cc(n2)CNc1ncnc2c1ccs2
• InChI: InChI=1S/C19H24N6S/c1-2-4-15(5-3-1)24-7-8-25-16(12-24)10-14(23-25)11-20-18-17-6-9-26-19(17)22-13-21-18/h6,9-10,13,15H,1-5,7-8,11-12H2,(H,20,21,22)
• InChIKey: LIVPIUQRBPDJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.772783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8761293
• LogD (pH = 7.4): 2.5984619
• Log P: 3.0834064
• Molar Refractivity: 116.9815 cm^3
• Polarizability: 39.992558 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: 3.09
• LOG S: -3.52
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4