8-(6-hydroxy-1,4-diazepan-1-yl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 481256
• 分子式: C12H18N6O3
• 平均质量: 294.30972
• 单一同位素质量: 294.14403847
• SMILES: c12c(n(c(n1)N1CC(O)CNCC1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: OC1CNCCN(C1)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C12H18N6O3/c1-16-8-9(17(2)12(21)15-10(8)20)14-11(16)18-4-3-13-5-7(19)6-18/h7,13,19H,3-6H2,1-2H3,(H,15,20,21)
• InChIKey: SXTXKOAMXIZXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-hydroxy-1,4-diazepan-1-yl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-(6-hydroxy-1,4-diazepan-1-yl)-3,7-dimethyl-1H-purine-2,6-dione
• 别名: 8-(6-hydroxy-1,4-diazepan-1-yl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.6136675
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.196022
• LogD (pH = 7.4): -2.7516427
• Log P: -1.5660746
• 摩尔折射率: 75.5543 cm^3
• 极化性: 27.821507 Å^3
• 极化表面积: 102.73 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: 3
• Log P: -2.06
• LOG S: -0.9
• 极化表面积: 108.18 Å^2
• 可自由旋转的化学键: 1