8-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 698278
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)N1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C17H20N8O2/c18-15-21-16(20-8-11-4-2-1-3-5-11)23-17(22-15)24-6-7-25-12(10-24)14(27)19-9-13(25)26/h1-5,12H,6-10H2,(H,19,27)(H3,18,20,21,22,23)
• InChIKey: JSQGJIPHSOFERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.661206
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.596868
• LogD (pH = 7.4): -0.41665095
• Log P: 0.25047523
• 摩尔折射率: 102.606 cm^3
• 极化性: 36.431213 Å^3
• 极化表面积: 129.37 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: 5
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.75
• 极化表面积: 129.37 Å^2
• 可自由旋转的化学键: 4