(4aS,7aR)-1-(2-aminopyridine-4-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 784097
• Molecular Formular: C16H18N6O3S
• Molecular Mass: 374.41752
• Monoisotopic Mass: 374.11610947
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(ncc3)N)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H18N6O3S/c17-14-8-11(2-5-18-14)15(23)21-6-7-22(16-19-3-1-4-20-16)13-10-26(24,25)9-12(13)21/h1-5,8,12-13H,6-7,9-10H2,(H2,17,18)/t12-,13+/m0/s1
• InChIKey: YUSKOFATNNPKEJ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2-aminopyridine-4-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2-aminopyridine-4-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 4-{[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.0268874
• LogD (pH = 7.4): -0.9092333
• Log P: -0.9074962
• Molar Refractivity: 95.8879 cm^3
• Polarizability: 36.230797 Å^3
• Polar Surface Area: 122.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.63
• LOG S: -2.7
• Polar Surface Area: 122.38 Å^2
• Rotatable Bonds: 2