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

• ChemBase编号: 192571
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c12c(n(c(n1)N1CCC(C(=O)N)CC1)CC(=C)C)c(=O)n(c(=O)n2C)C
• Canonical SMILES: CC(=C)Cn1c(nc2c1c(=O)n(c(=O)n2C)C)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H24N6O3/c1-10(2)9-23-12-14(20(3)17(26)21(4)15(12)25)19-16(23)22-7-5-11(6-8-22)13(18)24/h11H,1,5-9H2,2-4H3,(H2,18,24)
• InChIKey: PJPSMEREWJSCPV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248481
• PubChem CID: 985045

理论计算性质

• Acid pKa: 15.533885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48742682
• LogD (pH = 7.4): 0.48742738
• Log P: 0.48742738
• 摩尔折射率: 97.3819 cm^3
• 极化性: 35.86396 Å^3
• 极化表面积: 104.77 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: Derivatives & analogs of Natural Compounds