6-[(4,6-dimethylpyrimidin-2-yl)amino]-1H,2H,3H,4H,8H,9H,9aH-pyrimido[1,6-a]piperazine-1,8-dione

• ChemBase编号: 201653
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: C1(=NC(=O)CC2N1CCNC2=O)Nc1nc(cc(n1)C)C
• Canonical SMILES: O=C1NCCN2C1CC(=O)N=C2Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C13H16N6O2/c1-7-5-8(2)16-12(15-7)18-13-17-10(20)6-9-11(21)14-3-4-19(9)13/h5,9H,3-4,6H2,1-2H3,(H,14,21)(H,15,16,17,18,20)
• InChIKey: WSIANLCKWHPVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4,6-dimethylpyrimidin-2-yl)amino]-1H,2H,3H,4H,8H,9H,9aH-pyrimido[1,6-a]piperazine-1,8-dione
• IUPAC传统名: 6-[(4,6-dimethylpyrimidin-2-yl)amino]-2H,3H,4H,9H,9aH-pyrimido[1,6-a]piperazine-1,8-dione

登记号

• PubChem SID: 164257563
• PubChem CID: 649995

理论计算性质

• Acid pKa: 13.270592
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0854683
• LogD (pH = 7.4): -1.0851692
• Log P: -1.0851649
• 摩尔折射率: 75.7255 cm^3
• 极化性: 27.884174 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds