(4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 688537
• Molecular Formular: C16H25N5O3S
• Molecular Mass: 367.4664
• Monoisotopic Mass: 367.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC
• InChI: InChI=1S/C16H25N5O3S/c1-3-15(22)21-6-5-20(13-10-25(23,24)11-14(13)21)9-12-7-18-16(17-4-2)19-8-12/h7-8,13-14H,3-6,9-11H2,1-2H3,(H,17,18,19)/t13-,14+/m0/s1
• InChIKey: LCGJWIIQNKTNJG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 5-{[(4aS*,7aR*)-6,6-dioxido-4-propionylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.00699
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.96155727
• LogD (pH = 7.4): -0.9462536
• Log P: -0.94605494
• Molar Refractivity: 96.0438 cm^3
• Polarizability: 37.29007 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.36
• LOG S: -2.88
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5