1-[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidine-4-carboxamide

• ChemBase编号: 192459
• 分子式: C16H24N6O4
• 平均质量: 364.39956
• 单一同位素质量: 364.18590328
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)N1CCC(C(=O)N)CC1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(=O)n(c(=O)n2C)C)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C16H24N6O4/c1-19-13-11(14(24)20(2)16(19)25)22(8-9-26-3)15(18-13)21-6-4-10(5-7-21)12(17)23/h10H,4-9H2,1-3H3,(H2,17,23)
• InChIKey: SJGNMVGRUVKXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide

登记号

• PubChem SID: 164248369
• PubChem CID: 3151072

理论计算性质

• Acid pKa: 15.539381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5341598
• LogD (pH = 7.4): -0.5341592
• Log P: -0.5341592
• 摩尔折射率: 94.9807 cm^3
• 极化性: 34.955765 Å^3
• 极化表面积: 114.0 Å^2
• 可自由旋转的化学键: 5
• 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