(4aR,7aS)-1-(2-{[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 440208
• 分子式: C14H21N9O2S
• 平均质量: 379.44064
• 单一同位素质量: 379.15389196
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)NCCc3nc([nH]n3)N)CCN[C@H]2C1
• Canonical SMILES: Nc1[nH]nc(n1)CCNc1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C14H21N9O2S/c15-13-19-11(21-22-13)1-3-17-14-18-4-2-12(20-14)23-6-5-16-9-7-26(24,25)8-10(9)23/h2,4,9-10,16H,1,3,5-8H2,(H,17,18,20)(H3,15,19,21,22)/t9-,10+/m0/s1
• InChIKey: PSWKOFBDTDUOBH-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.387715
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -3.2276316
• LogD (pH = 7.4): -1.0746386
• Log P: -0.7764377
• 摩尔折射率: 99.1597 cm^3
• 极化性: 36.5102 Å^3
• 极化表面积: 154.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: -2.79
• LOG S: 0.11
• 极化表面积: 154.81 Å^2
• 可自由旋转的化学键: 5