N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide

• ChemBase编号: 189737
• 分子式: C17H17N5O5
• 平均质量: 371.34738
• 单一同位素质量: 371.12296867
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1cnc2c1c(=O)n(C)c(=O)n2C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N5O5/c1-20-15-14(16(24)21(2)17(20)25)22(8-19-15)7-13(23)18-6-10-3-4-11-12(5-10)27-9-26-11/h3-5,8H,6-7,9H2,1-2H3,(H,18,23)
• InChIKey: JPTMRBCYBDCYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

登记号

• PubChem SID: 164245647
• PubChem CID: 1147740

理论计算性质

• Acid pKa: 14.32975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30322236
• LogD (pH = 7.4): -0.3032223
• Log P: -0.30322224
• 摩尔折射率: 93.0142 cm^3
• 极化性: 34.939808 Å^3
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds