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

• ChemBase编号: 436254
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)N(CCc3c[nH]nc3)C)CCN[C@H]2C1
• Canonical SMILES: CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)CCc1c[nH]nc1
• InChI: InChI=1S/C16H23N7O2S/c1-22(6-3-12-8-19-20-9-12)16-18-4-2-15(21-16)23-7-5-17-13-10-26(24,25)11-14(13)23/h2,4,8-9,13-14,17H,3,5-7,10-11H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: ZIYJVNKLCOBCOM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-{methyl[2-(1H-pyrazol-4-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-{methyl[2-(1H-pyrazol-4-yl)ethyl]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-[2-(1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.31

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.512046
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.2981741
• LogD (pH = 7.4): -0.14223927
• Log P: 0.10034762
• 摩尔折射率: 100.5916 cm^3
• 极化性: 38.021095 Å^3
• 极化表面积: 107.11 Å^2