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

• ChemBase编号: 475075
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C14H19N5O2S/c1-17-9-12(20)19-4-3-18(8-11(19)13(17)21)7-10-5-15-14(22-2)16-6-10/h5-6,11H,3-4,7-9H2,1-2H3
• InChIKey: SXUHRUUTXFMCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-{[2-(methylthio)pyrimidin-5-yl]methyl}tetrahydro-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): -0.98157954
• LogD (pH = 7.4): -0.6039189
• Log P: -0.5961726
• 摩尔折射率: 85.1776 cm^3
• 极化性: 32.561092 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.21
• LOG S: -1.82
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3