7-benzyl-1,3-dimethyl-8-(piperazin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 6140
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(=O)n(c2c(c1=O)n(c(n2)N1CCNCC1)Cc1ccccc1)C)C
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(Cc1ccccc1)c(n2)N1CCNCC1
• InChI: InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3
• InChIKey: QFSMMXJBEBXTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-benzyl-1,3-dimethyl-8-(piperazin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: BDPX
• 别名: 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE

登记号

• PubChem SID: 99445001; 160969565
• PubChem CID: 4747355; 978607

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5302781
• LogD (pH = 7.4): 0.032047093
• Log P: 1.4351931
• 摩尔折射率: 99.1011 cm^3
• 极化性: 36.66505 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.43
• LOG S: -2.57
• 溶解度: 1.06e+00 g/l

详细说明

DrugBank - DB08530

Drug information: experimental