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

• ChemBase编号: 851661
• 分子式: C15H21N7O2S
• 平均质量: 363.43794
• 单一同位素质量: 363.14774395
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(Cc4ncc[nH]4)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ncc[nH]1
• InChI: InChI=1S/C15H21N7O2S/c1-21(8-13-17-4-5-18-13)15-19-3-2-14(20-15)22-7-6-16-11-9-25(23,24)10-12(11)22/h2-5,11-12,16H,6-10H2,1H3,(H,17,18)/t11-,12+/m0/s1
• InChIKey: RDINVMVICAAVGG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[(1H-imidazol-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{2-[(1H-imidazol-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.607168
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.5067892
• LogD (pH = 7.4): -0.7817096
• Log P: -0.53780115
• 摩尔折射率: 94.431 cm^3
• 极化性: 36.269375 Å^3
• 极化表面积: 107.11 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: -0.68
• LOG S: -1.57
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 4