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

• ChemBase编号: 658656
• 分子式: C18H21N7O2S
• 平均质量: 399.47004
• 单一同位素质量: 399.14774395
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)NCc3nc4n(c3)cccc4)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C18H21N7O2S/c26-28(27)11-14-15(12-28)25(8-6-19-14)17-4-5-20-18(23-17)21-9-13-10-24-7-2-1-3-16(24)22-13/h1-5,7,10,14-15,19H,6,8-9,11-12H2,(H,20,21,23)/t14-,15+/m0/s1
• InChIKey: URTCEOVWAXTFPP-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022489
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.2034285
• LogD (pH = 7.4): -0.5498284
• Log P: -0.2599878
• 摩尔折射率: 107.2706 cm^3
• 极化性: 40.54248 Å^3
• 极化表面积: 104.52 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: 6
• 质子供体: 2
• Log P: -0.98
• LOG S: -0.27
• 极化表面积: 104.52 Å^2
• 可自由旋转的化学键: 4