4-{[5-(4-aminopyrimidin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 788067
• Molecular Formular: C15H21N7O2S
• Molecular Mass: 363.43794
• Monoisotopic Mass: 363.14774395
• SMILES: S1(=O)(=O)CCN(Cc2nn3c(c2)CN(c2nc(ccn2)N)CC3)CC1
• Canonical SMILES: Nc1ccnc(n1)N1CCn2c(C1)cc(n2)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H21N7O2S/c16-14-1-2-17-15(18-14)21-3-4-22-13(11-21)9-12(19-22)10-20-5-7-25(23,24)8-6-20/h1-2,9H,3-8,10-11H2,(H2,16,17,18)
• InChIKey: ASHHGPJHALONTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(4-aminopyrimidin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{[5-(4-aminopyrimidin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 2-[2-[(1,1-dioxido-4-thiomorpholinyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.0472338
• LogD (pH = 7.4): -0.97645617
• Log P: -0.8138683
• Molar Refractivity: 107.1576 cm^3
• Polarizability: 36.183983 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.02
• LOG S: -1.28
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 3