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

• ChemBase编号: 481668
• 分子式: C15H21N7O2S
• 平均质量: 363.43794
• 单一同位素质量: 363.14774395
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(Cc4n[nH]cc4)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Cc1n[nH]cc1
• InChI: InChI=1S/C15H21N7O2S/c1-21(8-11-2-5-18-20-11)15-17-4-3-14(19-15)22-7-6-16-12-9-25(23,24)10-13(12)22/h2-5,12-13,16H,6-10H2,1H3,(H,18,20)/t12-,13+/m0/s1
• InChIKey: RFAZQCPIEBXOMO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[methyl(1H-pyrazol-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-[methyl(1H-pyrazol-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-methyl-N-(1H-pyrazol-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.185435
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.4795907
• LogD (pH = 7.4): -0.33057076
• Log P: -0.10684169
• 摩尔折射率: 95.3144 cm^3
• 极化性: 36.26275 Å^3
• 极化表面积: 107.11 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: -0.36
• LOG S: -1.84
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 4