2-methyl-8-[6-(propan-2-yl)pyrimidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 686519
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(c1cc(ncn1)C(C)C)C2
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C15H21N5O2/c1-10(2)11-6-13(17-9-16-11)19-4-5-20-12(7-19)15(22)18(3)8-14(20)21/h6,9-10,12H,4-5,7-8H2,1-3H3
• InChIKey: LXZRTKCVXNRYLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.448727
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11374969
• LogD (pH = 7.4): 0.2261031
• Log P: 0.2328212
• 摩尔折射率: 82.465 cm^3
• 极化性: 30.863562 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.93
• LOG S: -1.93
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2