8-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 766688
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cnc(nc1)SCCCC
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C17H25N5O2S/c1-3-4-7-25-17-18-8-13(9-19-17)10-21-5-6-22-14(11-21)16(24)20(2)12-15(22)23/h8-9,14H,3-7,10-12H2,1-2H3
• InChIKey: DSLGWCJWMOYTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[2-(butylthio)pyrimidin-5-yl]methyl}-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.661692
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24010147
• LogD (pH = 7.4): 0.61624897
• Log P: 0.6239485
• 摩尔折射率: 99.1004 cm^3
• 极化性: 38.064163 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.17
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6