1-[3-methyl-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: 191267
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c12c(n(c(n1)N1CCC(C(=O)N)CC1)CC(=C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(=C)Cn1c(nc2c1c(=O)[nH]c(=O)n2C)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C16H22N6O3/c1-9(2)8-22-11-13(20(3)16(25)19-14(11)24)18-15(22)21-6-4-10(5-7-21)12(17)23/h10H,1,4-8H2,2-3H3,(H2,17,23)(H,19,24,25)
• InChIKey: YJWHTUHINNVSQM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247177
• PubChem CID: 700035

理论计算性质

• Acid pKa: 9.481226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2637059
• LogD (pH = 7.4): 0.26020515
• Log P: 0.26375133
• 摩尔折射率: 92.4852 cm^3
• 极化性: 34.036522 Å^3
• 极化表面积: 113.56 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