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

• ChemBase ID: 441768
• Molecular Formular: C17H20N6S2
• Molecular Mass: 372.5109
• Monoisotopic Mass: 372.11908667
• SMILES: c12n(nc(c1)CN1CCSCC1)CCN(c1c3c(ncn1)scc3)C2
• Canonical SMILES: S1CCN(CC1)Cc1nn2c(c1)CN(CC2)c1ncnc2c1ccs2
• InChI: InChI=1S/C17H20N6S2/c1-6-25-17-15(1)16(18-12-19-17)22-2-3-23-14(11-22)9-13(20-23)10-21-4-7-24-8-5-21/h1,6,9,12H,2-5,7-8,10-11H2
• InChIKey: UJQIMTJMCPZXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-{thieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]thiomorpholine
• IUPAC Traditional name: 4-[(5-{thieno[2,3-d]pyrimidin-4-yl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]thiomorpholine
• Synonyms: 4-[2-(4-thiomorpholinylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2547932
• LogD (pH = 7.4): 2.2318778
• Log P: 2.2805605
• Molar Refractivity: 115.5622 cm^3
• Polarizability: 39.377834 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.72
• LOG S: -1.52
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3