(4aR,7aS)-1-[2-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyrimidin-4-yl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 521730
• Molecular Formular: C17H20N8O2S
• Molecular Mass: 400.4581
• Monoisotopic Mass: 400.14299292
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)NCc3c4n(nc3)cccn4)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H20N8O2S/c26-28(27)10-13-14(11-28)24(7-5-18-13)15-2-4-20-17(23-15)21-8-12-9-22-25-6-1-3-19-16(12)25/h1-4,6,9,13-14,18H,5,7-8,10-11H2,(H,20,21,23)/t13-,14+/m0/s1
• InChIKey: FRWAUECDXUKVPE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[2-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyrimidin-4-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-[2-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547153
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -2.8881845
• LogD (pH = 7.4): -0.7296657
• Log P: -0.4480365
• Molar Refractivity: 115.63 cm^3
• Polarizability: 39.677685 Å^3
• Polar Surface Area: 117.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -2.02
• LOG S: -0.7
• Polar Surface Area: 117.41 Å^2
• Rotatable Bonds: 4