8-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 364700
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)c1nc(nc(c1)CC(C)C)N)C2
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C)C
• InChI: InChI=1S/C17H24N6O3/c1-10(2)6-11-7-12(20-17(18)19-11)15(25)22-4-5-23-13(8-22)16(26)21(3)9-14(23)24/h7,10,13H,4-6,8-9H2,1-3H3,(H2,18,19,20)
• InChIKey: RYFFGHJYLSXRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(2-amino-6-isobutylpyrimidin-4-yl)carbonyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 16.119886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.74795014
• LogD (pH = 7.4): -0.7473831
• Log P: -0.7473759
• 摩尔折射率: 95.4442 cm^3
• 极化性: 35.608124 Å^3
• 极化表面积: 112.73 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: 0.44
• LOG S: -2.2
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 3