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

• ChemBase编号: 676824
• 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(N(Cc4n(ccn4)C)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1C
• InChI: InChI=1S/C16H23N7O2S/c1-21-7-5-18-15(21)9-22(2)16-19-4-3-14(20-16)23-8-6-17-12-10-26(24,25)11-13(12)23/h3-5,7,12-13,17H,6,8-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: XJOVNMZNPQSUON-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -1.88

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.2023392
• LogD (pH = 7.4): -0.55118173
• Log P: -0.31412506
• 摩尔折射率: 99.3277 cm^3
• 极化性: 38.0224 Å^3
• 极化表面积: 96.25 Å^2