8-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 863104
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(c1nc(nc(c1CC=C)C)N)C2
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCN2C(C1)C(=O)N(CC2=O)C)N
• InChI: InChI=1S/C16H22N6O2/c1-4-5-11-10(2)18-16(17)19-14(11)21-6-7-22-12(8-21)15(24)20(3)9-13(22)23/h4,12H,1,5-9H2,2-3H3,(H2,17,18,19)
• InChIKey: ZELMIRCPXKJPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(5-allyl-2-amino-6-methylpyrimidin-4-yl)-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 16.853758
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8531812
• LogD (pH = 7.4): -0.61229646
• Log P: -0.06227013
• 摩尔折射率: 92.1973 cm^3
• 极化性: 33.604088 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.12
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3