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

• ChemBase编号: 716189
• 分子式: C17H25N7O2S
• 平均质量: 391.4911
• 单一同位素质量: 391.17904408
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3nc[nH]c3)CCN2Cc2cnc(nc2)NCC)C1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C17H25N7O2S/c1-2-19-17-20-5-13(6-21-17)8-23-3-4-24(9-14-7-18-12-22-14)16-11-27(25,26)10-15(16)23/h5-7,12,15-16H,2-4,8-11H2,1H3,(H,18,22)(H,19,20,21)/t15-,16+/m0/s1
• InChIKey: FMQPHYRGIKAGJI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(1H-imidazol-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(1H-imidazol-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N-ethyl-5-{[(4aS*,7aR*)-4-(1H-imidazol-4-ylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.908122
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.9152644
• LogD (pH = 7.4): -1.2155429
• Log P: -1.1860101
• 摩尔折射率: 104.1909 cm^3
• 极化性: 40.308468 Å^3
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.9
• LOG S: -0.73
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 6