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

• ChemBase编号: 761063
• 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)NCc3n4c(nn3)cccc4)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C17H20N8O2S/c26-28(27)10-12-13(11-28)24(8-6-18-12)14-4-5-19-17(21-14)20-9-16-23-22-15-3-1-2-7-25(15)16/h1-5,7,12-13,18H,6,8-11H2,(H,19,20,21)/t12-,13+/m0/s1
• InChIKey: ZTVAVZLKMKJQPT-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-({[1,2,4]triazolo[4,3-a]pyridin-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-({[1,2,4]triazolo[4,3-a]pyridin-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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.533504
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -3.6589694
• LogD (pH = 7.4): -1.499902
• Log P: -1.2287449
• 摩尔折射率: 107.336 cm^3
• 极化性: 39.697647 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: -1.03
• LOG S: -1.54
• 极化表面积: 117.41 Å^2
• 可自由旋转的化学键: 4