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

• ChemBase编号: 842510
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cnc(nc1)C(C)C)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C15H21N5O2/c1-10(2)14-16-5-11(6-17-14)8-19-3-4-20-12(9-19)15(22)18-7-13(20)21/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,22)
• InChIKey: WMPKQSMRLSUKOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.77471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9398281
• LogD (pH = 7.4): -0.34544265
• Log P: -0.32871056
• 摩尔折射率: 81.4018 cm^3
• 极化性: 31.239021 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.03
• LOG S: -2.75
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3