8-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 773385
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c12n(nc(c1)C(=O)N1CC3N(C(=O)CN(C3=O)C)CC1)c(cc(n2)C)C
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C17H20N6O3/c1-10-6-11(2)23-14(18-10)7-12(19-23)16(25)21-4-5-22-13(8-21)17(26)20(3)9-15(22)24/h6-7,13H,4-5,8-9H2,1-3H3
• InChIKey: SYXVTBLIDNLLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.391405
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2265654
• LogD (pH = 7.4): -1.2265612
• Log P: -1.2265611
• 摩尔折射率: 103.2223 cm^3
• 极化性: 34.57188 Å^3
• 极化表面积: 91.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.4
• 极化表面积: 91.12 Å^2
• 可自由旋转的化学键: 1