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

• ChemBase编号: 191308
• 分子式: C15H22N6O4
• 平均质量: 350.37298
• 单一同位素质量: 350.17025321
• SMILES: c12c(n(c(n1)N1CCC(C(=O)N)CC1)CCOC)c(=O)[nH]c(=O)n2C
• Canonical SMILES: COCCn1c(nc2c1c(=O)[nH]c(=O)n2C)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C15H22N6O4/c1-19-12-10(13(23)18-15(19)24)21(7-8-25-2)14(17-12)20-5-3-9(4-6-20)11(16)22/h9H,3-8H2,1-2H3,(H2,16,22)(H,18,23,24)
• InChIKey: ICMCZXUVRLIIEU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247218
• PubChem CID: 3151075

理论计算性质

• Acid pKa: 9.4842205
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7578804
• LogD (pH = 7.4): -0.7613572
• Log P: -0.75783527
• 摩尔折射率: 90.084 cm^3
• 极化性: 33.13503 Å^3
• 极化表面积: 122.79 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