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

• ChemBase编号: 521730
• 分子式: C17H20N8O2S
• 平均质量: 400.4581
• 单一同位素质量: 400.14299292
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)NCc3c4n(nc3)cccn4)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H20N8O2S/c26-28(27)10-13-14(11-28)24(7-5-18-13)15-2-4-20-17(23-15)21-8-12-9-22-25-6-1-3-19-16(12)25/h1-4,6,9,13-14,18H,5,7-8,10-11H2,(H,20,21,23)/t13-,14+/m0/s1
• InChIKey: FRWAUECDXUKVPE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyrimidin-4-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-({pyrazolo[1,5-a]pyrimidin-3-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-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.547153
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -2.8881845
• LogD (pH = 7.4): -0.7296657
• Log P: -0.4480365
• 摩尔折射率: 115.63 cm^3
• 极化性: 39.677685 Å^3
• 极化表面积: 117.41 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: 2
• Log P: -2.02
• LOG S: -0.7
• 极化表面积: 117.41 Å^2
• 可自由旋转的化学键: 4