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

• ChemBase ID: 636533
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(Cc4onc(c4)C)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: Cc1noc(c1)CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H22N6O3S/c1-11-7-12(25-20-11)8-21(2)16-18-4-3-15(19-16)22-6-5-17-13-9-26(23,24)10-14(13)22/h3-4,7,13-14,17H,5-6,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: WKNAJDKUGMHGSM-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}pyrimidin-4-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]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-methyl-N-[(3-methylisoxazol-5-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.4470382
• LogD (pH = 7.4): -0.29880625
• Log P: -0.076580875
• Molar Refractivity: 98.0602 cm^3
• Polarizability: 37.22819 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.14
• LOG S: -0.83
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 4