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

• ChemBase编号: 325261
• 分子式: C16H21N7O2S
• 平均质量: 375.44864
• 单一同位素质量: 375.14774395
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(Cc4nccnc4)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnccn1
• InChI: InChI=1S/C16H21N7O2S/c1-22(9-12-8-17-4-5-18-12)16-20-3-2-15(21-16)23-7-6-19-13-10-26(24,25)11-14(13)23/h2-5,8,13-14,19H,6-7,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: DKIMLRCPFYQNGZ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -3.2190804
• LogD (pH = 7.4): -1.0701064
• Log P: -0.8463705
• 摩尔折射率: 97.3132 cm^3
• 极化性: 37.65246 Å^3
• 极化表面积: 104.21 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: 7
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.42
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 4