2-({4-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]pyrimidin-2-yl}(methyl)amino)-N-methylacetamide

• ChemBase编号: 627674
• 分子式: C14H22N6O3S
• 平均质量: 354.42788
• 单一同位素质量: 354.14740959
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(CC(=O)NC)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CNC(=O)CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C14H22N6O3S/c1-15-13(21)7-19(2)14-17-4-3-12(18-14)20-6-5-16-10-8-24(22,23)9-11(10)20/h3-4,10-11,16H,5-9H2,1-2H3,(H,15,21)/t10-,11+/m0/s1
• InChIKey: KEIAUHXDZWALST-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(4aR,7aS)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]pyrimidin-2-yl}(methyl)amino)-N-methylacetamide
• IUPAC传统名: 2-({4-[(4aR,7aS)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazin-1-yl]pyrimidin-2-yl}(methyl)amino)-N-methylacetamide
• 别名: N~2~-{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.918397
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.6824572
• LogD (pH = 7.4): -1.537874
• Log P: -1.322254
• 摩尔折射率: 90.3401 cm^3
• 极化性: 34.789417 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.93
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4